REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2yz2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRIEVVNVSH IFHRGTPLEK KALENVSLVI NEGECLLVAG NTGSGKSTLL DATA SEQUENCE QIVAGLIEPT SGDVLYDGER KKGYEIRRNI GIAFQYPEDQ FFAERVFDEV DATA SEQUENCE AFAVKNFYPD RDPVPLVKKA MEFVGLDFDS FKDRVPFFLS GGEKRRVAIA DATA SEQUENCE SVIVHEPDIL ILDEPLVGLD REGKTDLLRI VEKWKTLGKT VILISHDIET DATA SEQUENCE VINHVDRVVV LEKGKKVFDG TRMEFLEKYD PRFFTSKMLV MRRLVLKGED DATA SEQUENCE PFSMSDDELL ERV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 R N 4.490 125.002 120.500 0.020 0.000 2.489 2 R HA 0.429 4.769 4.340 -0.001 0.000 0.287 2 R C -1.181 175.107 176.300 -0.021 0.000 1.053 2 R CA 0.156 56.252 56.100 -0.005 0.000 1.036 2 R CB 0.515 30.804 30.300 -0.018 0.000 0.966 2 R HN 0.620 nan 8.270 nan 0.000 0.432 3 I N 3.714 124.253 120.570 -0.052 0.000 2.433 3 I HA 0.284 4.453 4.170 -0.001 0.000 0.292 3 I C -0.330 175.697 176.117 -0.150 0.000 1.001 3 I CA -0.386 60.833 61.300 -0.135 0.000 1.119 3 I CB 1.619 39.558 38.000 -0.101 0.000 1.289 3 I HN 0.733 nan 8.210 nan 0.000 0.438 4 E N 5.212 125.281 120.200 -0.217 0.000 2.241 4 E HA 0.485 4.834 4.350 -0.001 0.000 0.263 4 E C -1.639 174.853 176.600 -0.181 0.000 0.882 4 E CA -0.514 55.790 56.400 -0.161 0.000 0.769 4 E CB 2.308 31.936 29.700 -0.120 0.000 1.185 4 E HN 0.344 nan 8.360 nan 0.000 0.415 5 V N 4.687 124.521 119.914 -0.133 0.000 2.406 5 V HA 0.253 4.372 4.120 -0.001 0.000 0.272 5 V C -0.233 175.811 176.094 -0.084 0.000 1.043 5 V CA -0.605 61.626 62.300 -0.115 0.000 0.915 5 V CB 1.324 33.096 31.823 -0.085 0.000 0.988 5 V HN 0.471 nan 8.190 nan 0.000 0.466 6 V N 5.101 124.969 119.914 -0.077 0.000 2.326 6 V HA 0.392 4.511 4.120 -0.001 0.000 0.281 6 V C 0.614 176.684 176.094 -0.040 0.000 1.015 6 V CA -0.633 61.634 62.300 -0.055 0.000 0.823 6 V CB 0.663 32.453 31.823 -0.055 0.000 1.009 6 V HN 1.026 nan 8.190 nan 0.000 0.436 7 N N 3.594 122.275 118.700 -0.032 0.000 2.727 7 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 7 N C -0.416 175.083 175.510 -0.019 0.000 1.048 7 N CA 0.630 53.666 53.050 -0.022 0.000 0.714 7 N CB -0.648 37.828 38.487 -0.019 0.000 0.959 7 N HN 0.449 nan 8.380 nan 0.000 0.544 8 V N 0.955 120.856 119.914 -0.022 0.000 2.508 8 V HA 0.307 4.426 4.120 -0.001 0.000 0.281 8 V C 0.732 176.823 176.094 -0.005 0.000 1.041 8 V CA 0.032 62.322 62.300 -0.017 0.000 1.016 8 V CB 1.346 33.153 31.823 -0.027 0.000 0.984 8 V HN 0.396 nan 8.190 nan 0.000 0.478 9 S N 3.261 118.962 115.700 0.001 0.000 2.568 9 S HA 0.685 5.154 4.470 -0.001 0.000 0.302 9 S C -1.059 173.558 174.600 0.028 0.000 1.082 9 S CA -0.535 57.665 58.200 0.001 0.000 1.009 9 S CB 1.553 64.742 63.200 -0.018 0.000 1.069 9 S HN 0.847 nan 8.310 nan 0.000 0.500 10 H N 0.545 119.534 119.070 -0.134 0.000 2.856 10 H HA 0.650 5.205 4.556 -0.001 0.000 0.355 10 H C -1.614 173.554 175.328 -0.268 0.000 1.079 10 H CA -0.463 55.441 56.048 -0.240 0.000 1.240 10 H CB 0.669 30.221 29.762 -0.349 0.000 1.701 10 H HN 0.489 nan 8.280 nan 0.000 0.527 11 I N 5.143 125.156 120.570 -0.928 0.000 2.478 11 I HA 0.214 4.384 4.170 -0.001 0.000 0.287 11 I C -0.797 174.894 176.117 -0.710 0.000 1.042 11 I CA -0.511 60.458 61.300 -0.552 0.000 1.067 11 I CB 1.084 38.929 38.000 -0.258 0.000 1.233 11 I HN 0.407 nan 8.210 nan 0.000 0.431 12 F N 4.977 124.734 119.950 -0.321 0.000 2.471 12 F HA 0.266 4.792 4.527 -0.001 0.000 0.353 12 F C 1.186 176.860 175.800 -0.211 0.000 1.113 12 F CA 0.206 58.007 58.000 -0.332 0.000 1.262 12 F CB 0.063 38.912 39.000 -0.252 0.000 1.146 12 F HN 0.504 nan 8.300 nan 0.000 0.578 13 H N 0.729 119.887 119.070 0.146 0.000 2.770 13 H HA -0.197 4.358 4.556 -0.001 0.000 0.309 13 H C 0.740 176.084 175.328 0.027 0.000 1.206 13 H CA 0.211 56.308 56.048 0.083 0.000 1.147 13 H CB -1.018 28.795 29.762 0.084 0.000 1.422 13 H HN 0.561 nan 8.280 nan 0.000 0.420 14 R N 0.857 121.378 120.500 0.035 0.000 2.504 14 R HA 0.162 4.502 4.340 -0.001 0.000 0.291 14 R C 1.246 177.564 176.300 0.031 0.000 0.974 14 R CA 1.537 57.634 56.100 -0.005 0.000 1.077 14 R CB 0.016 30.282 30.300 -0.057 0.000 0.926 14 R HN 0.747 nan 8.270 nan 0.000 0.407 15 G N 2.627 111.443 108.800 0.026 0.000 2.149 15 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.235 15 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.235 15 G C -0.036 174.885 174.900 0.035 0.000 1.018 15 G CA 0.500 45.615 45.100 0.025 0.000 0.728 15 G HN 0.850 nan 8.290 nan 0.000 0.508 16 T N -4.308 110.274 114.554 0.046 0.000 2.865 16 T HA 0.746 5.095 4.350 -0.001 0.000 0.294 16 T C -1.586 173.134 174.700 0.034 0.000 1.119 16 T CA -0.812 61.312 62.100 0.040 0.000 1.007 16 T CB 2.444 71.341 68.868 0.048 0.000 1.225 16 T HN -0.145 nan 8.240 nan 0.000 0.515 17 P HA 0.100 nan 4.420 nan 0.000 0.222 17 P C 1.066 178.379 177.300 0.021 0.000 1.147 17 P CA 0.635 63.744 63.100 0.015 0.000 0.790 17 P CB -0.201 31.501 31.700 0.003 0.000 0.780 18 L N -1.632 119.601 121.223 0.018 0.000 2.928 18 L HA 0.373 4.712 4.340 -0.001 0.000 0.236 18 L C 0.272 177.219 176.870 0.128 0.000 1.290 18 L CA -0.710 54.149 54.840 0.031 0.000 1.099 18 L CB -0.939 41.088 42.059 -0.054 0.000 1.437 18 L HN -0.082 nan 8.230 nan 0.000 0.493 19 E N 1.584 121.853 120.200 0.116 0.000 2.299 19 E HA 0.224 4.573 4.350 -0.001 0.000 0.272 19 E C -0.418 176.249 176.600 0.111 0.000 1.043 19 E CA -0.549 55.928 56.400 0.127 0.000 0.895 19 E CB 0.874 30.616 29.700 0.071 0.000 1.011 19 E HN 0.226 nan 8.360 nan 0.000 0.432 20 K N 4.176 124.665 120.400 0.148 0.000 2.502 20 K HA 0.244 4.563 4.320 -0.001 0.000 0.254 20 K C -1.179 175.494 176.600 0.121 0.000 0.947 20 K CA -0.718 55.658 56.287 0.149 0.000 0.834 20 K CB 1.250 33.870 32.500 0.201 0.000 1.112 20 K HN 0.420 nan 8.250 nan 0.000 0.427 21 K N 3.266 123.706 120.400 0.066 0.000 2.339 21 K HA 0.299 4.618 4.320 -0.001 0.000 0.286 21 K C 0.113 176.748 176.600 0.058 0.000 1.050 21 K CA 0.190 56.487 56.287 0.017 0.000 0.956 21 K CB 1.472 33.981 32.500 0.015 0.000 0.990 21 K HN 0.730 nan 8.250 nan 0.000 0.475 22 A N 4.470 127.301 122.820 0.018 0.000 1.984 22 A HA 0.245 4.564 4.320 -0.001 0.000 0.203 22 A C 0.402 178.021 177.584 0.059 0.000 1.292 22 A CA 0.318 52.411 52.037 0.093 0.000 0.782 22 A CB 0.454 19.533 19.000 0.130 0.000 0.924 22 A HN 0.571 nan 8.150 nan 0.000 0.475 23 L N -0.537 120.699 121.223 0.022 0.000 2.409 23 L HA 0.574 4.914 4.340 -0.001 0.000 0.262 23 L C -1.040 175.835 176.870 0.008 0.000 0.992 23 L CA -0.448 54.406 54.840 0.024 0.000 0.817 23 L CB 2.475 44.550 42.059 0.026 0.000 1.350 23 L HN 0.190 nan 8.230 nan 0.000 0.411 24 E N 2.459 122.667 120.200 0.013 0.000 2.279 24 E HA 0.297 4.646 4.350 -0.001 0.000 0.252 24 E C -0.939 175.665 176.600 0.007 0.000 0.894 24 E CA -0.408 55.996 56.400 0.007 0.000 0.785 24 E CB 0.827 30.535 29.700 0.012 0.000 1.237 24 E HN 0.601 nan 8.360 nan 0.000 0.418 25 N N 1.184 119.884 118.700 0.000 0.000 2.735 25 N HA -0.152 4.587 4.740 -0.001 0.000 0.248 25 N C -0.751 174.757 175.510 -0.004 0.000 1.083 25 N CA 0.554 53.602 53.050 -0.003 0.000 0.703 25 N CB -1.137 37.350 38.487 0.000 0.000 1.005 25 N HN 0.143 nan 8.380 nan 0.000 0.550 26 V N 0.737 120.648 119.914 -0.005 0.000 2.432 26 V HA 0.317 4.437 4.120 -0.001 0.000 0.271 26 V C 0.723 176.804 176.094 -0.022 0.000 1.046 26 V CA 0.032 62.327 62.300 -0.008 0.000 0.945 26 V CB 1.716 33.537 31.823 -0.004 0.000 0.992 26 V HN 0.227 nan 8.190 nan 0.000 0.471 27 S N 5.519 121.204 115.700 -0.025 0.000 2.526 27 S HA 0.954 5.423 4.470 -0.001 0.000 0.293 27 S C -0.830 173.744 174.600 -0.043 0.000 1.092 27 S CA -0.642 57.536 58.200 -0.037 0.000 0.980 27 S CB 1.856 65.035 63.200 -0.035 0.000 1.048 27 S HN 0.747 nan 8.310 nan 0.000 0.483 28 L N 0.134 121.325 121.223 -0.054 0.000 2.789 28 L HA 0.858 5.197 4.340 -0.001 0.000 0.258 28 L C -1.249 175.582 176.870 -0.065 0.000 0.966 28 L CA -1.005 53.801 54.840 -0.057 0.000 0.916 28 L CB 1.085 43.113 42.059 -0.052 0.000 1.475 28 L HN 0.460 nan 8.230 nan 0.000 0.418 29 V N 1.881 121.758 119.914 -0.061 0.000 2.628 29 V HA 0.806 4.925 4.120 -0.001 0.000 0.306 29 V C -0.881 175.182 176.094 -0.053 0.000 1.045 29 V CA -0.437 61.825 62.300 -0.062 0.000 0.905 29 V CB 1.873 33.662 31.823 -0.056 0.000 0.997 29 V HN 0.762 nan 8.190 nan 0.000 0.436 30 I N 6.053 126.593 120.570 -0.051 0.000 2.420 30 I HA 0.452 4.622 4.170 -0.001 0.000 0.282 30 I C -0.043 176.058 176.117 -0.027 0.000 1.019 30 I CA -0.494 60.785 61.300 -0.034 0.000 1.130 30 I CB 1.306 39.292 38.000 -0.023 0.000 1.262 30 I HN 0.576 nan 8.210 nan 0.000 0.454 31 N N 6.015 124.699 118.700 -0.025 0.000 2.513 31 N HA 0.076 4.816 4.740 -0.001 0.000 0.268 31 N C -0.047 175.454 175.510 -0.016 0.000 1.180 31 N CA -0.169 52.867 53.050 -0.023 0.000 0.948 31 N CB 0.864 39.336 38.487 -0.024 0.000 1.083 31 N HN 0.581 nan 8.380 nan 0.000 0.455 32 E N 0.408 120.599 120.200 -0.016 0.000 3.131 32 E HA -0.130 4.219 4.350 -0.001 0.000 0.258 32 E C 0.882 177.465 176.600 -0.029 0.000 0.901 32 E CA 0.893 57.280 56.400 -0.021 0.000 0.964 32 E CB -0.012 29.669 29.700 -0.030 0.000 0.903 32 E HN 0.887 nan 8.360 nan 0.000 0.537 33 G N 3.325 112.107 108.800 -0.030 0.000 2.157 33 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.239 33 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.239 33 G C -0.006 174.887 174.900 -0.011 0.000 0.982 33 G CA 0.059 45.134 45.100 -0.041 0.000 0.650 33 G HN 0.548 nan 8.290 nan 0.000 0.527 34 E N -0.415 119.786 120.200 0.001 0.000 2.313 34 E HA 0.463 4.813 4.350 -0.001 0.000 0.272 34 E C 0.022 176.638 176.600 0.027 0.000 1.038 34 E CA -0.345 56.058 56.400 0.004 0.000 0.863 34 E CB 1.726 31.422 29.700 -0.008 0.000 1.060 34 E HN 0.273 nan 8.360 nan 0.000 0.402 35 C N 4.462 123.775 119.300 0.022 0.000 2.273 35 C HA 0.568 5.028 4.460 -0.001 0.000 0.328 35 C C -0.868 174.119 174.990 -0.005 0.000 1.275 35 C CA -0.578 58.458 59.018 0.030 0.000 1.704 35 C CB -0.883 26.882 27.740 0.042 0.000 2.326 35 C HN 0.594 nan 8.230 nan 0.000 0.517 36 L N 7.351 128.567 121.223 -0.011 0.000 2.356 36 L HA 0.733 5.072 4.340 -0.001 0.000 0.277 36 L C -0.896 175.942 176.870 -0.052 0.000 0.996 36 L CA -0.355 54.463 54.840 -0.036 0.000 0.822 36 L CB 1.565 43.606 42.059 -0.030 0.000 1.256 36 L HN 0.714 nan 8.230 nan 0.000 0.413 37 L N 6.333 127.504 121.223 -0.087 0.000 2.276 37 L HA 0.618 4.957 4.340 -0.001 0.000 0.286 37 L C -1.017 175.781 176.870 -0.121 0.000 1.061 37 L CA -0.024 54.748 54.840 -0.113 0.000 0.807 37 L CB 1.424 43.383 42.059 -0.167 0.000 1.177 37 L HN 0.467 nan 8.230 nan 0.000 0.429 38 V N 5.885 125.744 119.914 -0.092 0.000 2.370 38 V HA 0.842 4.962 4.120 -0.001 0.000 0.283 38 V C 0.454 176.493 176.094 -0.091 0.000 1.023 38 V CA -0.060 62.192 62.300 -0.080 0.000 0.857 38 V CB 0.531 32.328 31.823 -0.042 0.000 0.985 38 V HN 1.020 nan 8.190 nan 0.000 0.443 39 A N 3.575 126.327 122.820 -0.113 0.000 2.344 39 A HA 1.091 5.410 4.320 -0.001 0.000 0.307 39 A C 0.166 177.710 177.584 -0.066 0.000 1.151 39 A CA -0.253 51.714 52.037 -0.116 0.000 0.842 39 A CB 1.983 20.872 19.000 -0.185 0.000 1.350 39 A HN 1.802 nan 8.150 nan 0.000 0.459 40 G N -0.398 108.368 108.800 -0.057 0.000 2.337 40 G HA2 0.250 4.209 3.960 -0.001 0.000 0.310 40 G HA3 0.250 4.209 3.960 -0.001 0.000 0.310 40 G C -1.022 173.850 174.900 -0.046 0.000 1.534 40 G CA -0.671 44.426 45.100 -0.005 0.000 0.982 40 G HN 0.932 nan 8.290 nan 0.000 0.672 41 N N -0.237 118.463 118.700 0.001 0.000 2.288 41 N HA 0.352 5.091 4.740 -0.001 0.000 0.237 41 N C 0.570 176.071 175.510 -0.015 0.000 1.311 41 N CA 0.276 53.310 53.050 -0.027 0.000 0.909 41 N CB 0.189 38.688 38.487 0.021 0.000 1.167 41 N HN 0.640 nan 8.380 nan 0.000 0.476 42 T N 0.910 115.462 114.554 -0.005 0.000 2.499 42 T HA -0.091 4.258 4.350 -0.001 0.000 0.208 42 T C 1.279 176.002 174.700 0.037 0.000 1.023 42 T CA 1.114 63.229 62.100 0.025 0.000 1.166 42 T CB -0.651 68.234 68.868 0.029 0.000 0.998 42 T HN 0.832 nan 8.240 nan 0.000 0.447 43 G N 3.048 111.875 108.800 0.046 0.000 2.416 43 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.301 43 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.301 43 G C 1.110 176.049 174.900 0.065 0.000 0.985 43 G CA 0.845 45.982 45.100 0.061 0.000 0.934 43 G HN 1.238 nan 8.290 nan 0.000 0.513 44 S N -1.400 114.334 115.700 0.056 0.000 2.447 44 S HA 0.278 4.747 4.470 -0.001 0.000 0.233 44 S C 2.327 176.968 174.600 0.067 0.000 1.006 44 S CA 1.289 59.525 58.200 0.059 0.000 0.957 44 S CB -0.105 63.123 63.200 0.046 0.000 0.773 44 S HN 2.347 nan 8.310 nan 0.000 0.507 45 G N 2.026 110.874 108.800 0.080 0.000 2.157 45 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.248 45 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.248 45 G C 0.722 175.670 174.900 0.081 0.000 0.979 45 G CA 0.461 45.621 45.100 0.100 0.000 0.650 45 G HN 0.736 nan 8.290 nan 0.000 0.529 46 K N 0.130 120.565 120.400 0.059 0.000 2.097 46 K HA 0.081 4.400 4.320 -0.001 0.000 0.206 46 K C 2.321 178.955 176.600 0.057 0.000 1.049 46 K CA 1.721 58.033 56.287 0.042 0.000 0.933 46 K CB -0.379 32.131 32.500 0.017 0.000 0.717 46 K HN 0.230 nan 8.250 nan 0.000 0.442 47 S N 0.583 116.331 115.700 0.081 0.000 2.368 47 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 47 S C 1.802 176.483 174.600 0.134 0.000 1.029 47 S CA 1.662 59.930 58.200 0.113 0.000 0.988 47 S CB -0.515 62.759 63.200 0.123 0.000 0.838 47 S HN 0.483 nan 8.310 nan 0.000 0.462 48 T N 2.536 117.180 114.554 0.149 0.000 2.720 48 T HA -0.121 4.228 4.350 -0.001 0.000 0.268 48 T C 1.688 176.422 174.700 0.057 0.000 1.037 48 T CA 1.430 63.619 62.100 0.147 0.000 1.144 48 T CB -0.456 68.521 68.868 0.182 0.000 0.864 48 T HN 0.294 nan 8.240 nan 0.000 0.444 49 L N 0.903 122.154 121.223 0.047 0.000 2.017 49 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 49 L C 2.165 179.048 176.870 0.022 0.000 1.073 49 L CA 1.560 56.410 54.840 0.016 0.000 0.745 49 L CB -0.645 41.422 42.059 0.014 0.000 0.894 49 L HN 0.236 nan 8.230 nan 0.000 0.432 50 L N -1.068 120.180 121.223 0.042 0.000 2.131 50 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 50 L C 2.586 179.493 176.870 0.061 0.000 1.092 50 L CA 1.369 56.233 54.840 0.040 0.000 0.759 50 L CB -0.597 41.483 42.059 0.035 0.000 0.903 50 L HN 0.446 nan 8.230 nan 0.000 0.435 51 Q N -0.128 119.725 119.800 0.089 0.000 2.172 51 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 51 Q C 2.341 178.374 176.000 0.055 0.000 0.964 51 Q CA 1.034 56.902 55.803 0.108 0.000 0.855 51 Q CB 0.104 28.928 28.738 0.143 0.000 0.918 51 Q HN 0.507 nan 8.270 nan 0.000 0.444 52 I N -0.325 120.250 120.570 0.007 0.000 2.179 52 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 52 I C 2.045 178.188 176.117 0.042 0.000 1.088 52 I CA 0.890 62.176 61.300 -0.023 0.000 1.357 52 I CB -0.146 37.804 38.000 -0.084 0.000 1.051 52 I HN 0.053 nan 8.210 nan 0.000 0.409 53 V N 0.938 120.882 119.914 0.050 0.000 2.427 53 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 53 V C 2.479 178.681 176.094 0.179 0.000 1.051 53 V CA 1.805 64.163 62.300 0.098 0.000 1.048 53 V CB -0.887 30.964 31.823 0.047 0.000 0.666 53 V HN 0.505 nan 8.190 nan 0.000 0.456 54 A N -0.335 122.552 122.820 0.113 0.000 2.239 54 A HA 0.284 4.603 4.320 -0.001 0.000 0.209 54 A C 2.050 179.678 177.584 0.073 0.000 1.171 54 A CA 1.052 53.148 52.037 0.098 0.000 0.768 54 A CB -0.843 18.208 19.000 0.085 0.000 0.790 54 A HN 1.217 nan 8.150 nan 0.000 0.478 55 G N -1.333 107.518 108.800 0.084 0.000 2.168 55 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.257 55 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.257 55 G C 0.689 175.612 174.900 0.039 0.000 0.997 55 G CA 0.651 45.774 45.100 0.038 0.000 0.708 55 G HN 0.498 nan 8.290 nan 0.000 0.520 56 L N -0.809 120.452 121.223 0.063 0.000 2.418 56 L HA 0.410 4.750 4.340 -0.001 0.000 0.218 56 L C 1.239 178.140 176.870 0.052 0.000 1.125 56 L CA 0.646 55.532 54.840 0.076 0.000 0.835 56 L CB 0.162 42.294 42.059 0.121 0.000 0.953 56 L HN 0.308 nan 8.230 nan 0.000 0.454 57 I N -0.347 120.228 120.570 0.009 0.000 2.466 57 I HA 0.149 4.318 4.170 -0.001 0.000 0.289 57 I C -0.139 175.922 176.117 -0.093 0.000 1.026 57 I CA -0.448 60.817 61.300 -0.058 0.000 1.078 57 I CB 2.319 40.227 38.000 -0.153 0.000 1.249 57 I HN -0.058 nan 8.210 nan 0.000 0.429 58 E N 8.364 128.534 120.200 -0.050 0.000 2.180 58 E HA 0.262 4.611 4.350 -0.001 0.000 0.283 58 E C -2.243 174.327 176.600 -0.050 0.000 1.061 58 E CA -1.661 54.724 56.400 -0.024 0.000 0.861 58 E CB 0.944 30.662 29.700 0.029 0.000 1.056 58 E HN 0.229 nan 8.360 nan 0.000 0.407 59 P HA 0.003 nan 4.420 nan 0.000 0.274 59 P C 0.659 178.052 177.300 0.155 0.000 1.231 59 P CA -0.154 62.950 63.100 0.008 0.000 0.790 59 P CB 0.969 32.656 31.700 -0.021 0.000 0.951 60 T N -1.622 113.103 114.554 0.286 0.000 2.833 60 T HA -0.011 4.338 4.350 -0.001 0.000 0.269 60 T C 0.694 175.408 174.700 0.022 0.000 1.054 60 T CA 0.841 62.974 62.100 0.056 0.000 1.135 60 T CB -0.295 68.511 68.868 -0.102 0.000 0.869 60 T HN 0.395 nan 8.240 nan 0.000 0.466 61 S N -0.570 115.145 115.700 0.025 0.000 2.546 61 S HA 0.662 5.131 4.470 -0.001 0.000 0.274 61 S C 0.191 174.793 174.600 0.002 0.000 1.121 61 S CA -0.334 57.869 58.200 0.005 0.000 0.887 61 S CB 1.774 64.969 63.200 -0.007 0.000 1.094 61 S HN 1.057 nan 8.310 nan 0.000 0.474 62 G N 2.344 111.141 108.800 -0.005 0.000 2.660 62 G HA2 0.035 3.994 3.960 -0.001 0.000 0.215 62 G HA3 0.035 3.994 3.960 -0.001 0.000 0.215 62 G C -1.785 173.105 174.900 -0.017 0.000 1.345 62 G CA -0.257 44.835 45.100 -0.014 0.000 0.877 62 G HN 0.754 nan 8.290 nan 0.000 0.549 63 D N -2.002 118.379 120.400 -0.032 0.000 2.609 63 D HA 0.526 5.165 4.640 -0.001 0.000 0.239 63 D C -0.588 175.663 176.300 -0.082 0.000 1.229 63 D CA -0.408 53.568 54.000 -0.040 0.000 0.808 63 D CB 2.044 42.825 40.800 -0.032 0.000 1.448 63 D HN 0.555 nan 8.370 nan 0.000 0.433 64 V N 1.599 121.447 119.914 -0.111 0.000 2.370 64 V HA 0.426 4.545 4.120 -0.001 0.000 0.283 64 V C -0.788 175.086 176.094 -0.367 0.000 1.023 64 V CA -0.709 61.429 62.300 -0.269 0.000 0.857 64 V CB 0.990 32.627 31.823 -0.311 0.000 0.985 64 V HN 0.351 nan 8.190 nan 0.000 0.443 65 L N 5.663 126.657 121.223 -0.381 0.000 2.289 65 L HA 0.507 4.846 4.340 -0.001 0.000 0.285 65 L C -0.636 175.948 176.870 -0.476 0.000 1.049 65 L CA -0.500 54.162 54.840 -0.296 0.000 0.804 65 L CB 0.763 42.739 42.059 -0.138 0.000 1.195 65 L HN 0.499 nan 8.230 nan 0.000 0.428 66 Y N 2.251 122.531 120.300 -0.034 0.000 2.356 66 Y HA 0.298 4.847 4.550 -0.001 0.000 0.334 66 Y C 0.361 176.244 175.900 -0.028 0.000 0.958 66 Y CA -1.011 57.070 58.100 -0.031 0.000 1.196 66 Y CB 0.883 39.320 38.460 -0.037 0.000 1.137 66 Y HN 0.633 nan 8.280 nan 0.000 0.485 67 D N 3.082 123.532 120.400 0.083 0.000 2.701 67 D HA -0.191 4.448 4.640 -0.001 0.000 0.235 67 D C 1.281 177.593 176.300 0.020 0.000 1.155 67 D CA 1.873 55.896 54.000 0.039 0.000 0.649 67 D CB -0.952 39.874 40.800 0.043 0.000 1.050 67 D HN 1.123 nan 8.370 nan 0.000 0.425 68 G N -0.234 108.564 108.800 -0.002 0.000 2.153 68 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.252 68 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.252 68 G C 0.063 174.964 174.900 0.002 0.000 0.994 68 G CA 0.704 45.797 45.100 -0.012 0.000 0.698 68 G HN 0.514 nan 8.290 nan 0.000 0.521 69 E N -0.392 119.825 120.200 0.029 0.000 2.266 69 E HA 0.457 4.806 4.350 -0.001 0.000 0.268 69 E C 0.513 177.158 176.600 0.075 0.000 0.879 69 E CA -1.152 55.273 56.400 0.042 0.000 0.762 69 E CB 1.280 31.006 29.700 0.045 0.000 1.199 69 E HN 0.533 nan 8.360 nan 0.000 0.422 70 R N 1.987 122.515 120.500 0.047 0.000 2.490 70 R HA 0.454 4.793 4.340 -0.001 0.000 0.280 70 R C -0.458 175.888 176.300 0.076 0.000 1.077 70 R CA -0.557 55.583 56.100 0.067 0.000 1.065 70 R CB 0.735 31.049 30.300 0.025 0.000 1.003 70 R HN 0.101 nan 8.270 nan 0.000 0.470 71 K N 2.228 122.700 120.400 0.121 0.000 2.535 71 K HA 0.263 4.582 4.320 -0.001 0.000 0.251 71 K C -0.914 175.629 176.600 -0.095 0.000 0.942 71 K CA -0.940 55.332 56.287 -0.025 0.000 0.798 71 K CB 2.201 34.631 32.500 -0.116 0.000 1.267 71 K HN 0.485 nan 8.250 nan 0.000 0.434 72 K N 0.568 120.805 120.400 -0.270 0.000 2.319 72 K HA 0.103 4.423 4.320 -0.001 0.000 0.265 72 K C 1.528 177.896 176.600 -0.387 0.000 1.000 72 K CA 0.371 56.453 56.287 -0.341 0.000 0.943 72 K CB 0.612 32.751 32.500 -0.601 0.000 0.950 72 K HN 0.845 nan 8.250 nan 0.000 0.485 73 G N 2.273 110.948 108.800 -0.207 0.000 2.703 73 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.222 73 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.222 73 G C 1.352 176.138 174.900 -0.189 0.000 1.183 73 G CA 1.835 46.849 45.100 -0.142 0.000 0.775 73 G HN 0.801 nan 8.290 nan 0.000 0.615 74 Y N 0.044 120.285 120.300 -0.099 0.000 2.483 74 Y HA 0.213 4.762 4.550 -0.001 0.000 0.291 74 Y C 2.326 178.125 175.900 -0.168 0.000 1.143 74 Y CA 1.227 59.253 58.100 -0.123 0.000 1.289 74 Y CB -0.382 38.024 38.460 -0.090 0.000 0.983 74 Y HN 0.363 nan 8.280 nan 0.000 0.556 75 E N 0.603 120.506 120.200 -0.495 0.000 2.230 75 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 75 E C 1.268 177.674 176.600 -0.322 0.000 0.987 75 E CA 1.099 57.270 56.400 -0.381 0.000 0.841 75 E CB -0.009 29.414 29.700 -0.461 0.000 0.783 75 E HN 0.719 nan 8.360 nan 0.000 0.481 76 I N -2.246 118.085 120.570 -0.397 0.000 4.082 76 I HA 0.206 4.375 4.170 -0.001 0.000 0.337 76 I C 1.727 177.657 176.117 -0.312 0.000 1.352 76 I CA -0.110 60.930 61.300 -0.433 0.000 1.097 76 I CB -0.041 37.437 38.000 -0.870 0.000 1.048 76 I HN -0.200 nan 8.210 nan 0.000 0.393 77 R N 1.696 122.020 120.500 -0.293 0.000 2.127 77 R HA -0.029 4.311 4.340 -0.001 0.000 0.238 77 R C 2.053 178.108 176.300 -0.408 0.000 1.134 77 R CA 1.476 57.413 56.100 -0.273 0.000 0.975 77 R CB -0.133 29.995 30.300 -0.287 0.000 0.865 77 R HN 0.351 nan 8.270 nan 0.000 0.447 78 R N -0.254 119.918 120.500 -0.545 0.000 2.235 78 R HA -0.019 4.320 4.340 -0.001 0.000 0.213 78 R C 0.986 177.333 176.300 0.077 0.000 1.059 78 R CA 1.386 57.136 56.100 -0.582 0.000 0.997 78 R CB -0.073 29.873 30.300 -0.590 0.000 0.884 78 R HN 0.416 nan 8.270 nan 0.000 0.462 79 N N -0.399 118.315 118.700 0.023 0.000 2.336 79 N HA 0.084 4.823 4.740 -0.001 0.000 0.189 79 N C -0.615 174.969 175.510 0.124 0.000 1.113 79 N CA 0.263 53.365 53.050 0.086 0.000 0.858 79 N CB 0.515 38.999 38.487 -0.004 0.000 0.970 79 N HN -0.019 nan 8.380 nan 0.000 0.471 80 I N -0.188 120.483 120.570 0.169 0.000 2.474 80 I HA 0.433 4.602 4.170 -0.001 0.000 0.294 80 I C 0.249 176.555 176.117 0.316 0.000 1.005 80 I CA -0.712 60.697 61.300 0.182 0.000 1.113 80 I CB 2.014 40.081 38.000 0.112 0.000 1.289 80 I HN -0.153 nan 8.210 nan 0.000 0.436 81 G N 6.382 115.287 108.800 0.175 0.000 2.487 81 G HA2 0.724 4.683 3.960 -0.001 0.000 0.314 81 G HA3 0.724 4.683 3.960 -0.001 0.000 0.314 81 G C -1.357 173.546 174.900 0.005 0.000 1.267 81 G CA -0.388 44.800 45.100 0.147 0.000 0.937 81 G HN 0.576 nan 8.290 nan 0.000 0.481 82 I N 1.842 122.404 120.570 -0.014 0.000 2.533 82 I HA 0.766 4.935 4.170 -0.001 0.000 0.290 82 I C -0.358 175.583 176.117 -0.293 0.000 1.056 82 I CA -0.915 60.272 61.300 -0.189 0.000 1.057 82 I CB 1.993 39.882 38.000 -0.186 0.000 1.240 82 I HN 0.620 nan 8.210 nan 0.000 0.423 83 A N 6.309 128.874 122.820 -0.425 0.000 2.401 83 A HA 0.830 5.149 4.320 -0.001 0.000 0.310 83 A C -1.468 175.723 177.584 -0.655 0.000 1.075 83 A CA -0.424 51.375 52.037 -0.397 0.000 0.746 83 A CB 0.948 19.837 19.000 -0.185 0.000 1.277 83 A HN 0.613 nan 8.150 nan 0.000 0.425 84 F N 0.099 120.037 119.950 -0.020 0.000 2.535 84 F HA 0.484 5.010 4.527 -0.001 0.000 0.367 84 F C 1.150 176.923 175.800 -0.046 0.000 1.096 84 F CA -0.570 57.418 58.000 -0.021 0.000 1.088 84 F CB 0.810 39.811 39.000 0.002 0.000 1.387 84 F HN 0.703 nan 8.300 nan 0.000 0.494 85 Q N -0.598 119.311 119.800 0.182 0.000 2.394 85 Q HA 0.150 4.489 4.340 -0.001 0.000 0.248 85 Q C -1.274 174.755 176.000 0.048 0.000 0.992 85 Q CA -0.617 55.175 55.803 -0.020 0.000 0.888 85 Q CB 0.069 28.785 28.738 -0.038 0.000 1.257 85 Q HN 0.669 nan 8.270 nan 0.000 0.462 86 Y N -1.147 119.133 120.300 -0.034 0.000 3.108 86 Y HA -0.198 4.352 4.550 -0.001 0.000 0.208 86 Y C -1.580 174.247 175.900 -0.122 0.000 1.245 86 Y CA 0.551 58.599 58.100 -0.086 0.000 1.171 86 Y CB -1.769 36.646 38.460 -0.075 0.000 1.331 86 Y HN 0.695 nan 8.280 nan 0.000 0.534 87 P HA -0.225 nan 4.420 nan 0.000 0.220 87 P C 1.410 178.514 177.300 -0.326 0.000 1.148 87 P CA 2.043 65.098 63.100 -0.075 0.000 0.803 87 P CB 0.221 31.892 31.700 -0.048 0.000 0.782 88 E N 0.929 120.805 120.200 -0.541 0.000 2.160 88 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 88 E C 0.907 176.986 176.600 -0.869 0.000 0.991 88 E CA 1.409 57.017 56.400 -1.320 0.000 0.810 88 E CB -1.256 27.907 29.700 -0.895 0.000 0.742 88 E HN 0.179 nan 8.360 nan 0.000 0.466 89 D N 0.823 121.016 120.400 -0.345 0.000 2.348 89 D HA -0.066 4.573 4.640 -0.001 0.000 0.216 89 D C 1.113 177.361 176.300 -0.087 0.000 0.970 89 D CA 0.644 54.551 54.000 -0.156 0.000 0.889 89 D CB 0.030 40.785 40.800 -0.076 0.000 0.912 89 D HN 0.198 nan 8.370 nan 0.000 0.524 90 Q N -0.218 119.522 119.800 -0.101 0.000 2.246 90 Q HA 0.073 4.412 4.340 -0.001 0.000 0.202 90 Q C -0.134 175.964 176.000 0.162 0.000 0.883 90 Q CA -0.259 55.559 55.803 0.024 0.000 0.952 90 Q CB -0.109 28.655 28.738 0.043 0.000 1.078 90 Q HN 0.188 nan 8.270 nan 0.000 0.493 91 F N 1.600 121.576 119.950 0.042 0.000 2.608 91 F HA -0.059 4.467 4.527 -0.001 0.000 0.380 91 F C 1.353 177.162 175.800 0.015 0.000 1.083 91 F CA -0.559 57.437 58.000 -0.008 0.000 1.266 91 F CB 0.003 38.981 39.000 -0.036 0.000 1.076 91 F HN 0.072 nan 8.300 nan 0.000 0.574 92 F N 0.325 120.354 119.950 0.131 0.000 2.712 92 F HA 0.656 5.183 4.527 -0.001 0.000 0.297 92 F C 0.660 176.483 175.800 0.038 0.000 1.114 92 F CA -0.184 57.839 58.000 0.039 0.000 1.305 92 F CB -0.661 38.308 39.000 -0.052 0.000 1.086 92 F HN 0.269 nan 8.300 nan 0.000 0.599 93 A N 1.159 123.385 122.820 -0.990 0.000 2.264 93 A HA 0.447 4.766 4.320 -0.001 0.000 0.304 93 A C 0.927 178.332 177.584 -0.298 0.000 1.100 93 A CA -0.348 51.228 52.037 -0.768 0.000 0.839 93 A CB 0.595 18.987 19.000 -1.013 0.000 1.121 93 A HN 0.421 nan 8.150 nan 0.000 0.496 94 E N -0.077 120.033 120.200 -0.150 0.000 2.250 94 E HA -0.004 4.345 4.350 -0.001 0.000 0.192 94 E C -0.153 176.418 176.600 -0.048 0.000 0.986 94 E CA 0.579 56.947 56.400 -0.053 0.000 0.849 94 E CB 0.183 29.884 29.700 0.001 0.000 0.797 94 E HN 0.600 nan 8.360 nan 0.000 0.482 95 R N 0.266 120.726 120.500 -0.067 0.000 2.637 95 R HA 0.263 4.602 4.340 -0.001 0.000 0.291 95 R C 1.058 177.304 176.300 -0.091 0.000 0.963 95 R CA -0.423 55.654 56.100 -0.038 0.000 0.901 95 R CB 1.657 31.972 30.300 0.025 0.000 1.160 95 R HN -0.191 nan 8.270 nan 0.000 0.457 96 V N 1.989 121.854 119.914 -0.083 0.000 2.313 96 V HA -0.347 3.772 4.120 -0.001 0.000 0.253 96 V C 1.806 177.878 176.094 -0.035 0.000 1.070 96 V CA 2.316 64.553 62.300 -0.105 0.000 1.057 96 V CB -0.646 31.166 31.823 -0.018 0.000 0.653 96 V HN 0.754 nan 8.190 nan 0.000 0.450 97 F N 1.364 121.267 119.950 -0.078 0.000 2.095 97 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 97 F C 2.294 178.106 175.800 0.020 0.000 1.104 97 F CA 2.213 60.204 58.000 -0.014 0.000 1.232 97 F CB -0.316 38.675 39.000 -0.015 0.000 0.987 97 F HN 0.233 nan 8.300 nan 0.000 0.475 98 D N 0.070 120.585 120.400 0.191 0.000 2.144 98 D HA -0.179 4.460 4.640 -0.001 0.000 0.199 98 D C 2.049 178.356 176.300 0.012 0.000 0.984 98 D CA 1.339 55.429 54.000 0.149 0.000 0.834 98 D CB -0.407 40.491 40.800 0.162 0.000 0.955 98 D HN 0.370 nan 8.370 nan 0.000 0.465 99 E N 0.848 120.920 120.200 -0.214 0.000 2.031 99 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 99 E C 2.133 178.701 176.600 -0.054 0.000 0.994 99 E CA 0.673 56.904 56.400 -0.280 0.000 0.800 99 E CB -0.241 29.146 29.700 -0.522 0.000 0.752 99 E HN 0.023 nan 8.360 nan 0.000 0.447 100 V N 0.752 120.594 119.914 -0.121 0.000 2.407 100 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 100 V C 2.309 178.352 176.094 -0.085 0.000 1.055 100 V CA 1.836 64.083 62.300 -0.088 0.000 1.049 100 V CB -0.905 30.853 31.823 -0.108 0.000 0.662 100 V HN 0.417 nan 8.190 nan 0.000 0.455 101 A N -0.860 121.847 122.820 -0.190 0.000 2.067 101 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 101 A C 2.011 179.590 177.584 -0.009 0.000 1.156 101 A CA 1.017 52.937 52.037 -0.195 0.000 0.683 101 A CB -0.655 18.114 19.000 -0.385 0.000 0.808 101 A HN 0.514 nan 8.150 nan 0.000 0.455 102 F N 1.360 121.311 119.950 0.003 0.000 2.063 102 F HA -0.298 4.229 4.527 -0.001 0.000 0.298 102 F C 2.484 178.179 175.800 -0.175 0.000 1.109 102 F CA 1.847 59.856 58.000 0.015 0.000 1.212 102 F CB -0.356 38.749 39.000 0.175 0.000 0.973 102 F HN 0.270 nan 8.300 nan 0.000 0.480 103 A N -0.000 122.759 122.820 -0.102 0.000 1.908 103 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 103 A C 2.270 179.511 177.584 -0.572 0.000 1.181 103 A CA 2.527 54.201 52.037 -0.605 0.000 0.627 103 A CB -1.637 16.955 19.000 -0.681 0.000 0.818 103 A HN 0.523 nan 8.150 nan 0.000 0.445 104 V N -2.424 117.385 119.914 -0.176 0.000 2.453 104 V HA -0.145 3.974 4.120 -0.001 0.000 0.247 104 V C 1.997 178.089 176.094 -0.004 0.000 1.048 104 V CA 2.111 64.444 62.300 0.054 0.000 1.049 104 V CB -0.833 31.075 31.823 0.141 0.000 0.672 104 V HN 0.461 nan 8.190 nan 0.000 0.457 105 K N 0.894 121.216 120.400 -0.130 0.000 2.097 105 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 105 K C 2.166 178.632 176.600 -0.224 0.000 1.050 105 K CA 1.792 57.999 56.287 -0.134 0.000 0.938 105 K CB -0.290 32.117 32.500 -0.155 0.000 0.718 105 K HN 0.619 nan 8.250 nan 0.000 0.442 106 N N 0.044 118.483 118.700 -0.434 0.000 2.173 106 N HA -0.104 4.635 4.740 -0.001 0.000 0.184 106 N C 1.436 176.916 175.510 -0.049 0.000 1.025 106 N CA 1.128 53.951 53.050 -0.380 0.000 0.852 106 N CB 0.064 38.148 38.487 -0.672 0.000 0.998 106 N HN -0.047 nan 8.380 nan 0.000 0.427 107 F N -0.756 119.016 119.950 -0.297 0.000 2.234 107 F HA 0.168 4.695 4.527 -0.001 0.000 0.296 107 F C 0.158 175.623 175.800 -0.559 0.000 1.089 107 F CA 0.543 58.273 58.000 -0.450 0.000 1.343 107 F CB -0.497 38.164 39.000 -0.564 0.000 1.040 107 F HN 0.021 nan 8.300 nan 0.000 0.498 108 Y N -0.049 120.335 120.300 0.140 0.000 2.535 108 Y HA 0.331 4.880 4.550 -0.001 0.000 0.351 108 Y C -1.834 174.088 175.900 0.036 0.000 1.050 108 Y CA -2.564 55.584 58.100 0.079 0.000 1.168 108 Y CB 0.152 38.666 38.460 0.090 0.000 1.116 108 Y HN -0.169 nan 8.280 nan 0.000 0.654 109 P HA -0.125 nan 4.420 nan 0.000 0.226 109 P C 0.674 178.022 177.300 0.080 0.000 1.153 109 P CA 1.434 64.574 63.100 0.065 0.000 0.777 109 P CB 0.373 32.086 31.700 0.022 0.000 0.794 110 D N -1.331 119.131 120.400 0.103 0.000 2.340 110 D HA -0.001 4.638 4.640 -0.001 0.000 0.217 110 D C 0.423 176.766 176.300 0.073 0.000 1.081 110 D CA -0.070 53.977 54.000 0.078 0.000 0.842 110 D CB -0.194 40.648 40.800 0.069 0.000 0.934 110 D HN 0.123 nan 8.370 nan 0.000 0.511 111 R N 0.684 121.238 120.500 0.091 0.000 2.407 111 R HA 0.230 4.569 4.340 -0.001 0.000 0.303 111 R C -0.473 175.862 176.300 0.058 0.000 0.981 111 R CA -0.882 55.248 56.100 0.050 0.000 0.905 111 R CB 1.075 31.379 30.300 0.008 0.000 1.099 111 R HN -0.102 nan 8.270 nan 0.000 0.459 112 D N 4.271 124.696 120.400 0.041 0.000 2.426 112 D HA -0.013 4.626 4.640 -0.001 0.000 0.261 112 D C -1.256 175.088 176.300 0.072 0.000 1.245 112 D CA -1.575 52.459 54.000 0.057 0.000 0.917 112 D CB 1.034 41.858 40.800 0.039 0.000 1.123 112 D HN 0.276 nan 8.370 nan 0.000 0.508 113 P HA -0.111 nan 4.420 nan 0.000 0.221 113 P C 1.598 178.983 177.300 0.142 0.000 1.150 113 P CA 0.244 63.413 63.100 0.115 0.000 0.800 113 P CB 0.377 32.166 31.700 0.149 0.000 0.787 114 V N 2.415 122.458 119.914 0.214 0.000 2.255 114 V HA -0.137 3.982 4.120 -0.001 0.000 0.247 114 V C -0.180 175.952 176.094 0.064 0.000 1.051 114 V CA 2.760 65.225 62.300 0.274 0.000 1.018 114 V CB -2.608 29.352 31.823 0.228 0.000 0.641 114 V HN 0.196 nan 8.190 nan 0.000 0.445 115 P HA -0.085 nan 4.420 nan 0.000 0.223 115 P C 1.824 179.093 177.300 -0.052 0.000 1.151 115 P CA 1.290 64.352 63.100 -0.064 0.000 0.787 115 P CB -0.005 31.669 31.700 -0.045 0.000 0.788 116 L N -1.176 120.038 121.223 -0.014 0.000 2.131 116 L HA -0.078 4.262 4.340 -0.001 0.000 0.206 116 L C 2.577 179.442 176.870 -0.007 0.000 1.087 116 L CA 0.905 55.739 54.840 -0.010 0.000 0.767 116 L CB -0.897 41.169 42.059 0.013 0.000 0.917 116 L HN -0.183 nan 8.230 nan 0.000 0.441 117 V N -0.028 119.879 119.914 -0.012 0.000 2.261 117 V HA -0.287 3.832 4.120 -0.001 0.000 0.246 117 V C 2.488 178.616 176.094 0.057 0.000 1.047 117 V CA 1.698 63.995 62.300 -0.005 0.000 1.015 117 V CB -0.574 31.173 31.823 -0.127 0.000 0.642 117 V HN 0.397 nan 8.190 nan 0.000 0.446 118 K N 0.339 120.686 120.400 -0.089 0.000 2.059 118 K HA -0.305 4.014 4.320 -0.001 0.000 0.212 118 K C 2.269 178.844 176.600 -0.041 0.000 1.050 118 K CA 2.203 58.328 56.287 -0.269 0.000 0.927 118 K CB -0.306 31.854 32.500 -0.567 0.000 0.714 118 K HN 0.454 nan 8.250 nan 0.000 0.447 119 K N 0.728 121.107 120.400 -0.034 0.000 2.103 119 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 119 K C 2.112 178.765 176.600 0.087 0.000 1.052 119 K CA 1.089 57.387 56.287 0.018 0.000 0.945 119 K CB -0.056 32.436 32.500 -0.013 0.000 0.722 119 K HN 0.111 nan 8.250 nan 0.000 0.443 120 A N 1.244 124.108 122.820 0.074 0.000 1.930 120 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 120 A C 2.116 179.796 177.584 0.160 0.000 1.175 120 A CA 1.561 53.667 52.037 0.115 0.000 0.627 120 A CB -0.440 18.602 19.000 0.070 0.000 0.815 120 A HN 0.369 nan 8.150 nan 0.000 0.443 121 M N -0.724 118.958 119.600 0.137 0.000 2.200 121 M HA -0.130 4.350 4.480 -0.001 0.000 0.265 121 M C 2.119 178.490 176.300 0.118 0.000 1.066 121 M CA 1.850 57.228 55.300 0.129 0.000 1.127 121 M CB -0.301 32.426 32.600 0.211 0.000 1.379 121 M HN 0.663 nan 8.290 nan 0.000 0.420 122 E N 0.745 121.031 120.200 0.143 0.000 2.112 122 E HA -0.177 4.172 4.350 -0.001 0.000 0.190 122 E C 1.741 178.419 176.600 0.131 0.000 0.979 122 E CA 1.208 57.680 56.400 0.120 0.000 0.814 122 E CB -0.795 28.969 29.700 0.107 0.000 0.762 122 E HN 0.426 nan 8.360 nan 0.000 0.460 123 F N 0.425 120.393 119.950 0.029 0.000 2.216 123 F HA -0.075 4.451 4.527 -0.001 0.000 0.300 123 F C 1.923 177.737 175.800 0.024 0.000 1.085 123 F CA 1.283 59.306 58.000 0.038 0.000 1.326 123 F CB -0.081 38.961 39.000 0.069 0.000 1.027 123 F HN 0.040 nan 8.300 nan 0.000 0.497 124 V N -0.309 119.642 119.914 0.061 0.000 3.235 124 V HA 0.224 4.343 4.120 -0.001 0.000 0.259 124 V C 1.366 177.393 176.094 -0.112 0.000 1.133 124 V CA 1.113 63.381 62.300 -0.054 0.000 1.128 124 V CB -0.364 31.481 31.823 0.037 0.000 0.757 124 V HN 0.651 nan 8.190 nan 0.000 0.469 125 G N 0.613 109.363 108.800 -0.083 0.000 2.167 125 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.194 125 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.194 125 G C -0.265 174.557 174.900 -0.130 0.000 1.027 125 G CA -0.091 44.956 45.100 -0.088 0.000 0.717 125 G HN 0.391 nan 8.290 nan 0.000 0.501 126 L N 1.157 122.300 121.223 -0.133 0.000 2.318 126 L HA 0.411 4.750 4.340 -0.001 0.000 0.277 126 L C 0.162 177.053 176.870 0.035 0.000 1.008 126 L CA -0.986 53.693 54.840 -0.269 0.000 0.846 126 L CB 1.552 43.343 42.059 -0.447 0.000 1.220 126 L HN 0.263 nan 8.230 nan 0.000 0.423 127 D N 1.368 121.888 120.400 0.200 0.000 2.450 127 D HA -0.095 4.544 4.640 -0.001 0.000 0.247 127 D C 0.838 177.370 176.300 0.388 0.000 1.162 127 D CA 0.149 54.332 54.000 0.305 0.000 0.879 127 D CB 0.737 41.712 40.800 0.293 0.000 1.163 127 D HN 0.343 nan 8.370 nan 0.000 0.472 128 F N 3.488 123.544 119.950 0.176 0.000 2.046 128 F HA -0.182 4.344 4.527 -0.001 0.000 0.297 128 F C 1.737 177.639 175.800 0.170 0.000 1.123 128 F CA 1.665 59.767 58.000 0.170 0.000 1.199 128 F CB -0.096 38.984 39.000 0.133 0.000 0.972 128 F HN 0.451 nan 8.300 nan 0.000 0.474 129 D N -0.521 119.925 120.400 0.077 0.000 2.219 129 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 129 D C 2.310 178.568 176.300 -0.071 0.000 0.970 129 D CA 1.362 55.321 54.000 -0.069 0.000 0.851 129 D CB -0.250 40.575 40.800 0.042 0.000 0.943 129 D HN 0.280 nan 8.370 nan 0.000 0.488 130 S N -0.665 115.038 115.700 0.005 0.000 2.496 130 S HA 0.050 4.519 4.470 -0.001 0.000 0.224 130 S C 1.190 175.529 174.600 -0.434 0.000 0.996 130 S CA 0.297 58.397 58.200 -0.167 0.000 0.927 130 S CB 0.110 63.230 63.200 -0.134 0.000 0.774 130 S HN 0.233 nan 8.310 nan 0.000 0.524 131 F N 1.072 120.988 119.950 -0.056 0.000 2.778 131 F HA 0.239 4.765 4.527 -0.001 0.000 0.314 131 F C 1.897 177.642 175.800 -0.092 0.000 1.073 131 F CA -0.360 57.609 58.000 -0.052 0.000 1.218 131 F CB 0.058 39.047 39.000 -0.018 0.000 1.037 131 F HN 0.002 nan 8.300 nan 0.000 0.594 132 K N 0.067 120.447 120.400 -0.035 0.000 2.152 132 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 132 K C 0.367 176.942 176.600 -0.041 0.000 1.048 132 K CA 2.072 58.301 56.287 -0.097 0.000 0.933 132 K CB -0.264 31.963 32.500 -0.456 0.000 0.721 132 K HN 0.139 nan 8.250 nan 0.000 0.447 133 D N 0.625 120.975 120.400 -0.082 0.000 2.349 133 D HA 0.067 4.706 4.640 -0.001 0.000 0.214 133 D C 0.155 176.434 176.300 -0.035 0.000 1.063 133 D CA 0.037 54.001 54.000 -0.060 0.000 0.847 133 D CB 0.294 41.042 40.800 -0.087 0.000 0.933 133 D HN 0.200 nan 8.370 nan 0.000 0.513 134 R N 0.500 120.984 120.500 -0.025 0.000 2.679 134 R HA 0.276 4.615 4.340 -0.001 0.000 0.269 134 R C 0.011 176.337 176.300 0.042 0.000 1.076 134 R CA -0.365 55.738 56.100 0.004 0.000 1.160 134 R CB 1.159 31.454 30.300 -0.008 0.000 1.054 134 R HN -0.197 nan 8.270 nan 0.000 0.507 135 V N 4.391 124.370 119.914 0.108 0.000 2.427 135 V HA 0.046 4.165 4.120 -0.001 0.000 0.268 135 V C -1.478 174.692 176.094 0.126 0.000 1.046 135 V CA -1.232 61.155 62.300 0.146 0.000 0.970 135 V CB 1.137 33.153 31.823 0.321 0.000 1.001 135 V HN 0.659 nan 8.190 nan 0.000 0.476 136 P HA -0.204 nan 4.420 nan 0.000 0.216 136 P C 1.635 178.991 177.300 0.092 0.000 1.153 136 P CA 1.327 64.358 63.100 -0.115 0.000 0.858 136 P CB 0.055 31.423 31.700 -0.554 0.000 0.789 137 F N -0.922 118.987 119.950 -0.068 0.000 2.202 137 F HA -0.144 4.383 4.527 -0.001 0.000 0.301 137 F C 1.314 176.872 175.800 -0.404 0.000 1.082 137 F CA 1.408 59.256 58.000 -0.254 0.000 1.313 137 F CB -0.384 38.283 39.000 -0.556 0.000 1.024 137 F HN -0.203 nan 8.300 nan 0.000 0.495 138 F N 0.480 120.549 119.950 0.199 0.000 2.660 138 F HA 0.248 4.775 4.527 -0.001 0.000 0.302 138 F C 0.501 176.328 175.800 0.046 0.000 1.103 138 F CA -0.397 57.663 58.000 0.100 0.000 1.340 138 F CB -0.761 38.334 39.000 0.159 0.000 1.048 138 F HN -0.280 nan 8.300 nan 0.000 0.551 139 L N 0.387 121.701 121.223 0.151 0.000 2.467 139 L HA 0.140 4.480 4.340 -0.001 0.000 0.270 139 L C 1.166 178.088 176.870 0.085 0.000 1.205 139 L CA -0.501 54.429 54.840 0.150 0.000 0.828 139 L CB 0.480 42.639 42.059 0.167 0.000 1.101 139 L HN 0.190 nan 8.230 nan 0.000 0.479 140 S N 0.893 116.653 115.700 0.101 0.000 2.576 140 S HA 0.070 4.540 4.470 -0.001 0.000 0.272 140 S C 1.257 175.873 174.600 0.026 0.000 1.352 140 S CA -0.240 57.994 58.200 0.057 0.000 1.021 140 S CB 1.264 64.509 63.200 0.075 0.000 0.887 140 S HN 0.792 nan 8.310 nan 0.000 0.542 141 G N 1.387 110.186 108.800 -0.002 0.000 2.440 141 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.218 141 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.218 141 G C 1.363 176.256 174.900 -0.012 0.000 1.154 141 G CA 0.646 45.733 45.100 -0.021 0.000 0.767 141 G HN 1.038 nan 8.290 nan 0.000 0.552 142 G N 0.656 109.452 108.800 -0.006 0.000 2.459 142 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.217 142 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.217 142 G C 1.612 176.500 174.900 -0.020 0.000 1.183 142 G CA 1.149 46.239 45.100 -0.016 0.000 0.776 142 G HN 0.517 nan 8.290 nan 0.000 0.552 143 E N 0.189 120.390 120.200 0.001 0.000 2.118 143 E HA -0.093 4.256 4.350 -0.001 0.000 0.195 143 E C 2.527 179.138 176.600 0.017 0.000 0.992 143 E CA 0.949 57.334 56.400 -0.024 0.000 0.804 143 E CB -0.049 29.695 29.700 0.075 0.000 0.741 143 E HN 0.377 nan 8.360 nan 0.000 0.458 144 K N 0.332 120.784 120.400 0.086 0.000 2.026 144 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 144 K C 2.258 178.975 176.600 0.195 0.000 1.048 144 K CA 1.064 57.482 56.287 0.218 0.000 0.929 144 K CB -0.050 32.538 32.500 0.147 0.000 0.713 144 K HN -0.132 nan 8.250 nan 0.000 0.439 145 R N 1.509 122.039 120.500 0.050 0.000 2.091 145 R HA -0.067 4.272 4.340 -0.001 0.000 0.238 145 R C 1.995 178.298 176.300 0.004 0.000 1.136 145 R CA 1.561 57.662 56.100 0.001 0.000 0.959 145 R CB -0.314 29.957 30.300 -0.048 0.000 0.856 145 R HN 0.128 nan 8.270 nan 0.000 0.437 146 R N -0.753 119.735 120.500 -0.021 0.000 2.096 146 R HA -0.121 4.218 4.340 -0.001 0.000 0.240 146 R C 2.220 178.512 176.300 -0.014 0.000 1.139 146 R CA 1.781 57.854 56.100 -0.046 0.000 0.952 146 R CB -0.689 29.543 30.300 -0.112 0.000 0.854 146 R HN 0.071 nan 8.270 nan 0.000 0.436 147 V N 1.086 121.008 119.914 0.013 0.000 2.287 147 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 147 V C 2.488 178.649 176.094 0.111 0.000 1.053 147 V CA 2.041 64.354 62.300 0.021 0.000 1.027 147 V CB -0.853 30.934 31.823 -0.061 0.000 0.646 147 V HN 0.460 nan 8.190 nan 0.000 0.447 148 A N 0.007 122.974 122.820 0.245 0.000 1.865 148 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 148 A C 2.191 179.824 177.584 0.082 0.000 1.191 148 A CA 2.262 54.439 52.037 0.233 0.000 0.623 148 A CB -0.624 18.456 19.000 0.134 0.000 0.826 148 A HN 0.503 nan 8.150 nan 0.000 0.444 149 I N -0.285 120.298 120.570 0.023 0.000 2.163 149 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 149 I C 3.000 179.112 176.117 -0.007 0.000 1.085 149 I CA 1.104 62.386 61.300 -0.030 0.000 1.347 149 I CB -0.470 37.499 38.000 -0.051 0.000 1.044 149 I HN 0.383 nan 8.210 nan 0.000 0.408 150 A N 0.836 123.674 122.820 0.030 0.000 1.948 150 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 150 A C 2.434 180.046 177.584 0.045 0.000 1.177 150 A CA 2.431 54.498 52.037 0.049 0.000 0.636 150 A CB -0.836 18.188 19.000 0.040 0.000 0.815 150 A HN 0.565 nan 8.150 nan 0.000 0.449 151 S N -0.511 115.221 115.700 0.053 0.000 2.522 151 S HA 0.022 4.491 4.470 -0.001 0.000 0.227 151 S C 1.387 176.051 174.600 0.108 0.000 0.986 151 S CA 1.036 59.282 58.200 0.076 0.000 0.929 151 S CB -0.474 62.783 63.200 0.095 0.000 0.769 151 S HN 1.115 nan 8.310 nan 0.000 0.529 152 V N -0.487 119.471 119.914 0.074 0.000 3.621 152 V HA 0.444 4.563 4.120 -0.001 0.000 0.285 152 V C 1.451 177.559 176.094 0.023 0.000 1.346 152 V CA 0.138 62.507 62.300 0.115 0.000 1.104 152 V CB -0.697 31.140 31.823 0.025 0.000 0.913 152 V HN 0.656 nan 8.190 nan 0.000 0.432 153 I N -3.003 117.524 120.570 -0.071 0.000 4.057 153 I HA 0.356 4.525 4.170 -0.001 0.000 0.334 153 I C 2.020 178.119 176.117 -0.031 0.000 1.308 153 I CA 0.445 61.646 61.300 -0.164 0.000 1.125 153 I CB 0.686 38.528 38.000 -0.262 0.000 1.034 153 I HN 0.003 nan 8.210 nan 0.000 0.401 154 V N 3.238 123.209 119.914 0.095 0.000 2.469 154 V HA -0.308 3.811 4.120 -0.001 0.000 0.251 154 V C 2.342 178.537 176.094 0.168 0.000 1.064 154 V CA 2.787 65.158 62.300 0.117 0.000 1.066 154 V CB -0.936 30.952 31.823 0.109 0.000 0.667 154 V HN 0.899 nan 8.190 nan 0.000 0.461 155 H N -0.829 118.320 119.070 0.132 0.000 2.539 155 H HA 0.403 4.959 4.556 -0.001 0.000 0.269 155 H C 0.620 176.093 175.328 0.242 0.000 0.980 155 H CA 0.287 56.489 56.048 0.257 0.000 1.152 155 H CB -0.379 29.635 29.762 0.421 0.000 1.407 155 H HN 0.568 nan 8.280 nan 0.000 0.564 156 E N 0.634 120.798 120.200 -0.061 0.000 2.257 156 E HA -0.123 4.226 4.350 -0.001 0.000 0.217 156 E C -2.406 174.193 176.600 -0.001 0.000 1.248 156 E CA 0.103 56.490 56.400 -0.022 0.000 0.691 156 E CB -1.088 28.586 29.700 -0.044 0.000 1.185 156 E HN 0.573 nan 8.360 nan 0.000 0.377 157 P HA 0.027 nan 4.420 nan 0.000 0.272 157 P C 0.171 177.568 177.300 0.162 0.000 1.230 157 P CA -0.039 63.104 63.100 0.071 0.000 0.788 157 P CB 0.710 32.436 31.700 0.043 0.000 0.949 158 D N 0.057 120.523 120.400 0.111 0.000 2.224 158 D HA 0.037 4.676 4.640 -0.001 0.000 0.205 158 D C 0.430 176.831 176.300 0.169 0.000 0.965 158 D CA 1.276 55.316 54.000 0.067 0.000 0.852 158 D CB -0.192 40.633 40.800 0.041 0.000 0.947 158 D HN 0.358 nan 8.370 nan 0.000 0.494 159 I N 0.794 121.504 120.570 0.232 0.000 2.436 159 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 159 I C -0.999 175.260 176.117 0.236 0.000 1.010 159 I CA -1.019 60.426 61.300 0.241 0.000 1.098 159 I CB 2.275 40.371 38.000 0.160 0.000 1.266 159 I HN -0.239 nan 8.210 nan 0.000 0.434 160 L N 8.206 129.567 121.223 0.230 0.000 2.287 160 L HA 0.624 4.963 4.340 -0.001 0.000 0.287 160 L C -0.888 175.934 176.870 -0.080 0.000 1.022 160 L CA -0.087 54.687 54.840 -0.109 0.000 0.814 160 L CB 0.935 42.619 42.059 -0.624 0.000 1.217 160 L HN 0.437 nan 8.230 nan 0.000 0.420 161 I N 6.635 127.137 120.570 -0.114 0.000 2.382 161 I HA 0.345 4.514 4.170 -0.001 0.000 0.286 161 I C -0.940 175.057 176.117 -0.200 0.000 1.002 161 I CA -0.449 60.781 61.300 -0.117 0.000 1.135 161 I CB 1.375 39.325 38.000 -0.083 0.000 1.288 161 I HN 0.433 nan 8.210 nan 0.000 0.448 162 L N 5.604 126.721 121.223 -0.176 0.000 2.318 162 L HA 0.407 4.747 4.340 -0.001 0.000 0.277 162 L C -0.436 176.340 176.870 -0.157 0.000 1.008 162 L CA -0.506 54.217 54.840 -0.196 0.000 0.846 162 L CB 1.305 43.265 42.059 -0.165 0.000 1.220 162 L HN 0.509 nan 8.230 nan 0.000 0.423 163 D N 5.598 125.882 120.400 -0.194 0.000 2.347 163 D HA 0.043 4.682 4.640 -0.001 0.000 0.235 163 D C 0.153 176.436 176.300 -0.028 0.000 1.149 163 D CA 0.075 54.032 54.000 -0.071 0.000 0.850 163 D CB 0.753 41.564 40.800 0.018 0.000 1.061 163 D HN 0.460 nan 8.370 nan 0.000 0.487 164 E N 3.147 123.332 120.200 -0.025 0.000 2.222 164 E HA -0.165 4.185 4.350 -0.001 0.000 0.189 164 E C -1.745 174.802 176.600 -0.088 0.000 1.415 164 E CA 0.161 56.542 56.400 -0.031 0.000 0.689 164 E CB -0.659 29.047 29.700 0.010 0.000 1.107 164 E HN 0.579 nan 8.360 nan 0.000 0.350 165 P HA -0.076 nan 4.420 nan 0.000 0.233 165 P C 1.404 178.606 177.300 -0.164 0.000 1.167 165 P CA 0.629 63.644 63.100 -0.141 0.000 0.770 165 P CB 0.219 31.838 31.700 -0.135 0.000 0.837 166 L N -0.925 120.216 121.223 -0.136 0.000 2.513 166 L HA 0.131 4.470 4.340 -0.001 0.000 0.222 166 L C 1.325 178.100 176.870 -0.158 0.000 1.096 166 L CA -0.127 54.635 54.840 -0.130 0.000 0.857 166 L CB 0.006 42.017 42.059 -0.079 0.000 1.026 166 L HN -0.188 nan 8.230 nan 0.000 0.469 167 V N 1.552 121.350 119.914 -0.193 0.000 2.617 167 V HA 0.190 4.309 4.120 -0.001 0.000 0.304 167 V C 1.324 177.197 176.094 -0.368 0.000 1.040 167 V CA 1.281 63.457 62.300 -0.206 0.000 1.149 167 V CB 0.524 32.265 31.823 -0.137 0.000 0.914 167 V HN 0.680 nan 8.190 nan 0.000 0.487 168 G N 4.519 113.238 108.800 -0.136 0.000 2.179 168 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 168 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 168 G C -0.056 174.815 174.900 -0.048 0.000 0.977 168 G CA 0.351 45.441 45.100 -0.016 0.000 0.641 168 G HN 0.839 nan 8.290 nan 0.000 0.533 169 L N 1.730 122.899 121.223 -0.091 0.000 2.322 169 L HA 0.462 4.801 4.340 -0.001 0.000 0.279 169 L C 0.560 177.408 176.870 -0.038 0.000 1.036 169 L CA -1.017 53.781 54.840 -0.070 0.000 0.807 169 L CB 1.066 43.067 42.059 -0.096 0.000 1.226 169 L HN 0.373 nan 8.230 nan 0.000 0.433 170 D N 1.897 122.281 120.400 -0.026 0.000 2.411 170 D HA 0.006 4.645 4.640 -0.001 0.000 0.251 170 D C 0.843 177.132 176.300 -0.019 0.000 1.201 170 D CA -0.606 53.384 54.000 -0.016 0.000 0.996 170 D CB 0.733 41.528 40.800 -0.009 0.000 1.101 170 D HN 0.271 nan 8.370 nan 0.000 0.504 171 R N 0.065 120.558 120.500 -0.011 0.000 2.159 171 R HA -0.159 4.180 4.340 -0.001 0.000 0.237 171 R C 1.650 177.943 176.300 -0.012 0.000 1.131 171 R CA 1.739 57.834 56.100 -0.008 0.000 0.982 171 R CB -0.509 29.791 30.300 0.000 0.000 0.868 171 R HN 0.645 nan 8.270 nan 0.000 0.453 172 E N -1.546 118.645 120.200 -0.014 0.000 2.122 172 E HA 0.060 4.409 4.350 -0.001 0.000 0.190 172 E C 1.766 178.349 176.600 -0.029 0.000 0.977 172 E CA 0.941 57.331 56.400 -0.016 0.000 0.820 172 E CB -0.248 29.445 29.700 -0.011 0.000 0.770 172 E HN 0.524 nan 8.360 nan 0.000 0.462 173 G N 1.448 110.227 108.800 -0.034 0.000 2.433 173 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.216 173 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.216 173 G C 1.360 176.223 174.900 -0.063 0.000 1.186 173 G CA 0.874 45.944 45.100 -0.049 0.000 0.779 173 G HN 0.115 nan 8.290 nan 0.000 0.543 174 K N -0.169 120.197 120.400 -0.058 0.000 2.020 174 K HA -0.116 4.203 4.320 -0.001 0.000 0.212 174 K C 2.770 179.322 176.600 -0.080 0.000 1.050 174 K CA 1.853 58.100 56.287 -0.068 0.000 0.929 174 K CB -0.520 31.954 32.500 -0.044 0.000 0.714 174 K HN 0.244 nan 8.250 nan 0.000 0.443 175 T N 0.845 115.368 114.554 -0.053 0.000 2.746 175 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 175 T C 1.530 176.187 174.700 -0.072 0.000 1.039 175 T CA 1.821 63.894 62.100 -0.046 0.000 1.142 175 T CB -0.315 68.545 68.868 -0.013 0.000 0.866 175 T HN 0.295 nan 8.240 nan 0.000 0.444 176 D N 0.670 121.029 120.400 -0.068 0.000 2.103 176 D HA -0.000 4.639 4.640 -0.001 0.000 0.199 176 D C 2.041 178.278 176.300 -0.104 0.000 0.978 176 D CA 0.547 54.500 54.000 -0.078 0.000 0.829 176 D CB -0.351 40.409 40.800 -0.067 0.000 0.981 176 D HN 0.238 nan 8.370 nan 0.000 0.464 177 L N -0.066 121.092 121.223 -0.108 0.000 2.042 177 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 177 L C 2.164 178.940 176.870 -0.156 0.000 1.076 177 L CA 1.144 55.911 54.840 -0.122 0.000 0.749 177 L CB -0.128 41.859 42.059 -0.120 0.000 0.893 177 L HN 0.146 nan 8.230 nan 0.000 0.432 178 L N -0.962 120.136 121.223 -0.208 0.000 2.291 178 L HA -0.124 4.215 4.340 -0.001 0.000 0.214 178 L C 2.662 179.354 176.870 -0.297 0.000 1.120 178 L CA 0.530 55.153 54.840 -0.362 0.000 0.799 178 L CB -0.498 41.169 42.059 -0.654 0.000 0.925 178 L HN 0.258 nan 8.230 nan 0.000 0.446 179 R N 0.565 120.962 120.500 -0.172 0.000 2.081 179 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 179 R C 2.194 178.430 176.300 -0.108 0.000 1.131 179 R CA 1.383 57.422 56.100 -0.102 0.000 0.960 179 R CB 0.016 30.265 30.300 -0.085 0.000 0.856 179 R HN 0.196 nan 8.270 nan 0.000 0.436 180 I N 0.452 120.945 120.570 -0.128 0.000 2.315 180 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 180 I C 2.335 178.453 176.117 0.002 0.000 1.117 180 I CA 0.895 62.111 61.300 -0.140 0.000 1.404 180 I CB -0.990 36.941 38.000 -0.114 0.000 1.071 180 I HN 0.011 nan 8.210 nan 0.000 0.419 181 V N 0.776 120.683 119.914 -0.012 0.000 2.358 181 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 181 V C 2.557 178.736 176.094 0.142 0.000 1.047 181 V CA 1.439 63.777 62.300 0.063 0.000 1.035 181 V CB -0.567 31.232 31.823 -0.040 0.000 0.658 181 V HN 0.330 nan 8.190 nan 0.000 0.452 182 E N 0.572 120.816 120.200 0.073 0.000 2.097 182 E HA -0.227 4.122 4.350 -0.001 0.000 0.196 182 E C 2.214 178.889 176.600 0.124 0.000 1.000 182 E CA 1.291 57.756 56.400 0.108 0.000 0.804 182 E CB -0.301 29.462 29.700 0.104 0.000 0.740 182 E HN 0.611 nan 8.360 nan 0.000 0.454 183 K N -0.185 120.271 120.400 0.094 0.000 2.148 183 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 183 K C 2.053 178.911 176.600 0.431 0.000 1.050 183 K CA 0.623 56.986 56.287 0.126 0.000 0.942 183 K CB -0.202 32.162 32.500 -0.227 0.000 0.724 183 K HN 0.305 nan 8.250 nan 0.000 0.446 184 W N 2.719 124.220 121.300 0.336 0.000 2.354 184 W HA -0.210 4.449 4.660 -0.001 0.000 0.315 184 W C 1.518 178.112 176.519 0.125 0.000 1.206 184 W CA 1.466 58.988 57.345 0.294 0.000 1.290 184 W CB 0.004 29.576 29.460 0.186 0.000 1.152 184 W HN -0.004 nan 8.180 nan 0.000 0.489 185 K N -0.422 120.118 120.400 0.234 0.000 2.103 185 K HA -0.178 4.141 4.320 -0.001 0.000 0.207 185 K C 1.826 178.430 176.600 0.007 0.000 1.048 185 K CA 2.379 58.713 56.287 0.078 0.000 0.930 185 K CB -0.630 31.933 32.500 0.105 0.000 0.716 185 K HN 0.024 nan 8.250 nan 0.000 0.444 186 T N 1.707 116.293 114.554 0.052 0.000 2.881 186 T HA -0.073 4.276 4.350 -0.001 0.000 0.270 186 T C 1.607 176.293 174.700 -0.023 0.000 1.068 186 T CA 0.907 63.022 62.100 0.025 0.000 1.131 186 T CB -0.129 68.771 68.868 0.053 0.000 0.871 186 T HN 0.141 nan 8.240 nan 0.000 0.479 187 L N 0.432 121.614 121.223 -0.067 0.000 2.456 187 L HA 0.155 4.494 4.340 -0.001 0.000 0.224 187 L C 1.995 178.736 176.870 -0.215 0.000 1.148 187 L CA 0.640 55.377 54.840 -0.171 0.000 0.825 187 L CB -0.703 41.157 42.059 -0.330 0.000 0.937 187 L HN 0.498 nan 8.230 nan 0.000 0.450 188 G N 0.315 109.001 108.800 -0.190 0.000 2.132 188 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.228 188 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.228 188 G C 0.137 174.903 174.900 -0.223 0.000 1.000 188 G CA -0.115 44.887 45.100 -0.163 0.000 0.693 188 G HN 0.339 nan 8.290 nan 0.000 0.515 189 K N 0.184 120.357 120.400 -0.379 0.000 2.106 189 K HA 0.623 4.942 4.320 -0.001 0.000 0.246 189 K C 0.323 176.828 176.600 -0.158 0.000 0.987 189 K CA -0.362 55.664 56.287 -0.435 0.000 0.904 189 K CB 0.937 32.769 32.500 -1.114 0.000 1.071 189 K HN 0.072 nan 8.250 nan 0.000 0.453 190 T N 0.958 115.533 114.554 0.035 0.000 2.845 190 T HA 0.288 4.637 4.350 -0.001 0.000 0.288 190 T C -0.988 173.902 174.700 0.317 0.000 0.980 190 T CA -0.620 61.563 62.100 0.138 0.000 1.071 190 T CB 1.122 70.048 68.868 0.096 0.000 0.941 190 T HN 0.281 nan 8.240 nan 0.000 0.487 191 V N 4.976 125.024 119.914 0.224 0.000 2.588 191 V HA 0.702 4.821 4.120 -0.001 0.000 0.304 191 V C -1.338 174.794 176.094 0.064 0.000 1.042 191 V CA -0.909 61.491 62.300 0.168 0.000 0.877 191 V CB 1.209 33.144 31.823 0.186 0.000 0.996 191 V HN 0.841 nan 8.190 nan 0.000 0.425 192 I N 7.387 127.970 120.570 0.022 0.000 2.465 192 I HA 0.604 4.773 4.170 -0.001 0.000 0.291 192 I C -0.781 175.312 176.117 -0.040 0.000 1.014 192 I CA -0.731 60.564 61.300 -0.009 0.000 1.093 192 I CB 1.784 39.782 38.000 -0.004 0.000 1.267 192 I HN 0.655 nan 8.210 nan 0.000 0.431 193 L N 6.215 127.411 121.223 -0.045 0.000 2.388 193 L HA 0.774 5.113 4.340 -0.001 0.000 0.264 193 L C -0.639 176.199 176.870 -0.054 0.000 0.998 193 L CA -0.835 53.970 54.840 -0.058 0.000 0.817 193 L CB 1.968 43.990 42.059 -0.062 0.000 1.338 193 L HN 0.548 nan 8.230 nan 0.000 0.414 194 I N 0.060 120.601 120.570 -0.048 0.000 2.493 194 I HA 0.902 5.072 4.170 -0.001 0.000 0.298 194 I C -0.635 175.462 176.117 -0.032 0.000 0.998 194 I CA -0.386 60.891 61.300 -0.040 0.000 1.137 194 I CB 2.014 40.002 38.000 -0.019 0.000 1.310 194 I HN 0.816 nan 8.210 nan 0.000 0.445 195 S N 3.499 119.182 115.700 -0.028 0.000 2.605 195 S HA 0.220 4.689 4.470 -0.001 0.000 0.279 195 S C 0.296 174.916 174.600 0.034 0.000 1.166 195 S CA -0.588 57.613 58.200 0.001 0.000 0.975 195 S CB 0.811 64.003 63.200 -0.013 0.000 1.111 195 S HN 0.848 nan 8.310 nan 0.000 0.465 196 H N 2.799 121.864 119.070 -0.010 0.000 2.457 196 H HA -0.015 4.540 4.556 -0.001 0.000 0.297 196 H C 0.529 175.862 175.328 0.009 0.000 1.092 196 H CA 1.577 57.628 56.048 0.004 0.000 1.309 196 H CB 0.258 30.024 29.762 0.006 0.000 1.382 196 H HN 0.654 nan 8.280 nan 0.000 0.535 197 D N 1.027 121.516 120.400 0.148 0.000 2.801 197 D HA -0.034 4.605 4.640 -0.001 0.000 0.232 197 D C 1.583 177.919 176.300 0.060 0.000 1.128 197 D CA -0.219 53.836 54.000 0.091 0.000 1.003 197 D CB -0.449 40.379 40.800 0.047 0.000 1.110 197 D HN 0.222 nan 8.370 nan 0.000 0.477 198 I N 0.604 121.213 120.570 0.065 0.000 2.208 198 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 198 I C 2.199 178.336 176.117 0.033 0.000 1.097 198 I CA 0.978 62.292 61.300 0.023 0.000 1.363 198 I CB -0.818 37.204 38.000 0.037 0.000 1.051 198 I HN 0.443 nan 8.210 nan 0.000 0.413 199 E N 0.844 121.070 120.200 0.043 0.000 2.085 199 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 199 E C 2.034 178.669 176.600 0.058 0.000 0.994 199 E CA 2.165 58.588 56.400 0.038 0.000 0.801 199 E CB 0.098 29.816 29.700 0.031 0.000 0.743 199 E HN 0.420 nan 8.360 nan 0.000 0.453 200 T N 0.154 114.743 114.554 0.059 0.000 2.821 200 T HA -0.084 4.265 4.350 -0.001 0.000 0.267 200 T C 1.784 176.560 174.700 0.126 0.000 1.046 200 T CA 1.084 63.232 62.100 0.080 0.000 1.139 200 T CB 0.047 68.948 68.868 0.055 0.000 0.871 200 T HN 0.023 nan 8.240 nan 0.000 0.454 201 V N 0.600 120.568 119.914 0.091 0.000 2.992 201 V HA 0.148 4.268 4.120 -0.001 0.000 0.250 201 V C 2.121 178.270 176.094 0.092 0.000 1.090 201 V CA 0.316 62.678 62.300 0.105 0.000 1.101 201 V CB -0.160 31.679 31.823 0.027 0.000 0.743 201 V HN 0.386 nan 8.190 nan 0.000 0.468 202 I N 0.851 121.452 120.570 0.053 0.000 2.381 202 I HA -0.292 3.877 4.170 -0.001 0.000 0.255 202 I C 2.073 178.192 176.117 0.003 0.000 1.140 202 I CA 1.652 62.971 61.300 0.031 0.000 1.404 202 I CB -0.255 37.827 38.000 0.137 0.000 1.075 202 I HN 0.323 nan 8.210 nan 0.000 0.433 203 N N -0.374 118.354 118.700 0.047 0.000 2.512 203 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 203 N C 0.659 175.940 175.510 -0.382 0.000 1.073 203 N CA 0.936 53.926 53.050 -0.100 0.000 0.911 203 N CB -0.127 38.264 38.487 -0.160 0.000 0.964 203 N HN 0.604 nan 8.380 nan 0.000 0.447 204 H N -1.677 117.372 119.070 -0.033 0.000 2.923 204 H HA 0.308 4.863 4.556 -0.001 0.000 0.268 204 H C -0.302 174.989 175.328 -0.062 0.000 1.148 204 H CA -0.193 55.833 56.048 -0.037 0.000 1.146 204 H CB 1.045 30.797 29.762 -0.016 0.000 1.607 204 H HN -0.160 nan 8.280 nan 0.000 0.566 205 V N 0.501 120.389 119.914 -0.044 0.000 2.919 205 V HA 0.106 4.225 4.120 -0.001 0.000 0.316 205 V C -0.028 175.991 176.094 -0.125 0.000 1.077 205 V CA -0.456 61.805 62.300 -0.065 0.000 0.977 205 V CB 2.252 34.031 31.823 -0.073 0.000 1.039 205 V HN 0.285 nan 8.190 nan 0.000 0.441 206 D N 2.268 122.617 120.400 -0.086 0.000 2.259 206 D HA 0.143 4.783 4.640 -0.001 0.000 0.216 206 D C 0.445 176.700 176.300 -0.074 0.000 0.961 206 D CA 0.670 54.615 54.000 -0.091 0.000 0.878 206 D CB 0.478 41.245 40.800 -0.055 0.000 1.009 206 D HN 0.443 nan 8.370 nan 0.000 0.490 207 R N 0.203 120.668 120.500 -0.058 0.000 2.837 207 R HA 0.670 5.009 4.340 -0.001 0.000 0.271 207 R C -1.037 175.226 176.300 -0.061 0.000 0.993 207 R CA -0.789 55.295 56.100 -0.028 0.000 0.931 207 R CB 2.781 33.066 30.300 -0.027 0.000 1.206 207 R HN -0.229 nan 8.270 nan 0.000 0.474 208 V N 1.481 121.383 119.914 -0.020 0.000 2.588 208 V HA 0.432 4.552 4.120 -0.001 0.000 0.304 208 V C -0.475 175.645 176.094 0.043 0.000 1.042 208 V CA -0.868 61.356 62.300 -0.126 0.000 0.877 208 V CB 2.174 33.682 31.823 -0.525 0.000 0.996 208 V HN 0.447 nan 8.190 nan 0.000 0.425 209 V N 4.706 124.605 119.914 -0.026 0.000 2.555 209 V HA 0.577 4.697 4.120 -0.001 0.000 0.302 209 V C -0.405 175.687 176.094 -0.003 0.000 1.038 209 V CA -0.604 61.713 62.300 0.029 0.000 0.887 209 V CB 2.184 34.001 31.823 -0.011 0.000 0.991 209 V HN 0.631 nan 8.190 nan 0.000 0.434 210 V N 6.065 126.019 119.914 0.068 0.000 2.448 210 V HA 0.513 4.632 4.120 -0.001 0.000 0.295 210 V C -0.136 176.003 176.094 0.075 0.000 1.025 210 V CA -0.486 61.821 62.300 0.011 0.000 0.859 210 V CB 1.590 33.360 31.823 -0.088 0.000 0.988 210 V HN 0.617 nan 8.190 nan 0.000 0.431 211 L N 3.380 124.635 121.223 0.052 0.000 2.352 211 L HA 0.824 5.163 4.340 -0.001 0.000 0.269 211 L C -0.313 176.613 176.870 0.093 0.000 1.034 211 L CA -0.563 54.319 54.840 0.070 0.000 0.806 211 L CB 1.721 43.809 42.059 0.048 0.000 1.244 211 L HN 0.700 nan 8.230 nan 0.000 0.447 212 E N 1.628 121.888 120.200 0.100 0.000 2.428 212 E HA 0.186 4.535 4.350 -0.001 0.000 0.307 212 E C -1.277 175.375 176.600 0.088 0.000 0.902 212 E CA -0.611 55.855 56.400 0.110 0.000 0.799 212 E CB 0.640 30.429 29.700 0.148 0.000 1.351 212 E HN 0.353 nan 8.360 nan 0.000 0.392 213 K N 3.252 123.698 120.400 0.077 0.000 3.156 213 K HA -0.213 4.107 4.320 -0.001 0.000 0.266 213 K C 0.772 177.409 176.600 0.062 0.000 0.966 213 K CA 1.247 57.574 56.287 0.068 0.000 0.719 213 K CB -2.116 30.422 32.500 0.064 0.000 1.333 213 K HN 1.340 nan 8.250 nan 0.000 0.468 214 G N -0.992 107.845 108.800 0.062 0.000 2.179 214 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.260 214 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.260 214 G C -0.051 174.877 174.900 0.046 0.000 0.977 214 G CA 0.815 45.947 45.100 0.053 0.000 0.641 214 G HN 0.409 nan 8.290 nan 0.000 0.533 215 K N 0.315 120.748 120.400 0.055 0.000 2.221 215 K HA 0.500 4.819 4.320 -0.001 0.000 0.258 215 K C 0.093 176.731 176.600 0.065 0.000 0.944 215 K CA -0.822 55.497 56.287 0.054 0.000 0.823 215 K CB 1.896 34.431 32.500 0.058 0.000 1.113 215 K HN 0.130 nan 8.250 nan 0.000 0.431 216 K N 2.418 122.849 120.400 0.052 0.000 2.383 216 K HA 0.042 4.361 4.320 -0.001 0.000 0.286 216 K C 0.546 177.201 176.600 0.091 0.000 1.051 216 K CA -0.112 56.211 56.287 0.061 0.000 0.974 216 K CB 0.502 33.019 32.500 0.029 0.000 0.968 216 K HN 0.554 nan 8.250 nan 0.000 0.475 217 V N 2.171 122.175 119.914 0.151 0.000 3.604 217 V HA 0.407 4.526 4.120 -0.001 0.000 0.277 217 V C -0.271 176.031 176.094 0.346 0.000 1.399 217 V CA -0.257 62.176 62.300 0.223 0.000 1.034 217 V CB -0.326 31.655 31.823 0.263 0.000 0.824 217 V HN 0.624 nan 8.190 nan 0.000 0.439 218 F N 0.779 120.811 119.950 0.136 0.000 2.619 218 F HA 0.776 5.302 4.527 -0.002 0.000 0.308 218 F C -1.967 173.874 175.800 0.069 0.000 1.097 218 F CA -0.572 57.517 58.000 0.147 0.000 0.953 218 F CB 2.218 41.350 39.000 0.220 0.000 1.287 218 F HN 0.005 nan 8.300 nan 0.000 0.446 219 D N 3.165 123.123 120.400 -0.737 0.000 2.452 219 D HA 0.551 5.190 4.640 -0.001 0.000 0.226 219 D C -0.760 175.113 176.300 -0.712 0.000 1.366 219 D CA 0.182 53.898 54.000 -0.474 0.000 0.986 219 D CB 1.439 42.100 40.800 -0.232 0.000 1.420 219 D HN 0.994 nan 8.370 nan 0.000 0.583 220 G N 0.822 109.336 108.800 -0.478 0.000 2.489 220 G HA2 0.514 4.473 3.960 -0.001 0.000 0.305 220 G HA3 0.514 4.473 3.960 -0.001 0.000 0.305 220 G C -0.270 174.685 174.900 0.092 0.000 1.311 220 G CA -0.136 44.830 45.100 -0.223 0.000 0.813 220 G HN 0.398 nan 8.290 nan 0.000 0.480 221 T N -1.942 112.694 114.554 0.135 0.000 2.766 221 T HA 0.310 4.659 4.350 -0.001 0.000 0.295 221 T C 1.806 176.640 174.700 0.223 0.000 1.024 221 T CA 0.603 62.779 62.100 0.126 0.000 1.018 221 T CB 1.111 70.029 68.868 0.084 0.000 1.002 221 T HN 0.927 nan 8.240 nan 0.000 0.532 222 R N 0.263 120.810 120.500 0.077 0.000 2.096 222 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 222 R C 2.310 178.780 176.300 0.283 0.000 1.127 222 R CA 1.359 57.511 56.100 0.087 0.000 0.968 222 R CB -0.795 29.354 30.300 -0.251 0.000 0.861 222 R HN 0.528 nan 8.270 nan 0.000 0.440 223 M N 1.811 121.550 119.600 0.231 0.000 2.082 223 M HA -0.170 4.309 4.480 -0.001 0.000 0.258 223 M C 1.864 178.348 176.300 0.307 0.000 1.071 223 M CA 1.947 57.443 55.300 0.328 0.000 1.103 223 M CB -0.177 32.562 32.600 0.232 0.000 1.307 223 M HN 0.236 nan 8.290 nan 0.000 0.409 224 E N -1.385 119.009 120.200 0.323 0.000 2.153 224 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 224 E C 1.831 178.725 176.600 0.490 0.000 0.988 224 E CA 1.329 57.972 56.400 0.404 0.000 0.811 224 E CB -0.448 29.520 29.700 0.446 0.000 0.746 224 E HN 0.536 nan 8.360 nan 0.000 0.466 225 F N 1.898 122.028 119.950 0.300 0.000 2.051 225 F HA -0.204 4.322 4.527 -0.001 0.000 0.296 225 F C 1.834 177.664 175.800 0.050 0.000 1.122 225 F CA 1.468 59.389 58.000 -0.133 0.000 1.201 225 F CB -0.270 38.672 39.000 -0.097 0.000 0.978 225 F HN -0.068 nan 8.300 nan 0.000 0.472 226 L N 0.100 121.361 121.223 0.064 0.000 2.156 226 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 226 L C 2.183 179.114 176.870 0.102 0.000 1.095 226 L CA 1.921 56.797 54.840 0.061 0.000 0.770 226 L CB -2.045 40.077 42.059 0.105 0.000 0.914 226 L HN 0.359 nan 8.230 nan 0.000 0.439 227 E N 0.813 121.072 120.200 0.100 0.000 2.110 227 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 227 E C 1.776 178.395 176.600 0.032 0.000 0.988 227 E CA 1.586 58.030 56.400 0.074 0.000 0.804 227 E CB 0.135 29.906 29.700 0.119 0.000 0.745 227 E HN 0.636 nan 8.360 nan 0.000 0.458 228 K N -1.383 119.041 120.400 0.041 0.000 2.462 228 K HA 0.056 4.375 4.320 -0.001 0.000 0.201 228 K C -0.003 176.570 176.600 -0.044 0.000 1.268 228 K CA -0.327 55.996 56.287 0.060 0.000 0.933 228 K CB 0.354 33.011 32.500 0.261 0.000 1.162 228 K HN 0.005 nan 8.250 nan 0.000 0.527 229 Y N 3.257 123.340 120.300 -0.362 0.000 2.480 229 Y HA -0.037 4.512 4.550 -0.001 0.000 0.338 229 Y C 0.286 175.943 175.900 -0.404 0.000 1.220 229 Y CA -0.806 57.026 58.100 -0.447 0.000 1.430 229 Y CB 0.393 38.367 38.460 -0.811 0.000 1.311 229 Y HN 0.038 nan 8.280 nan 0.000 0.575 230 D N 7.210 126.860 120.400 -1.250 0.000 2.819 230 D HA -0.079 4.560 4.640 -0.001 0.000 0.236 230 D C -1.833 173.892 176.300 -0.958 0.000 1.181 230 D CA -0.613 52.789 54.000 -0.996 0.000 0.855 230 D CB 0.746 40.936 40.800 -1.016 0.000 1.146 230 D HN 0.414 nan 8.370 nan 0.000 0.540 231 P HA 0.030 nan 4.420 nan 0.000 0.257 231 P C 1.345 178.133 177.300 -0.853 0.000 1.281 231 P CA -0.105 61.980 63.100 -1.692 0.000 0.826 231 P CB 0.332 31.291 31.700 -1.235 0.000 1.237 232 R N 0.185 120.301 120.500 -0.640 0.000 2.162 232 R HA -0.171 4.168 4.340 -0.001 0.000 0.245 232 R C 0.757 176.713 176.300 -0.574 0.000 1.129 232 R CA 1.876 57.577 56.100 -0.665 0.000 0.940 232 R CB -0.542 29.200 30.300 -0.929 0.000 0.875 232 R HN 0.152 nan 8.270 nan 0.000 0.437 233 F N -0.519 119.475 119.950 0.073 0.000 2.730 233 F HA 0.265 4.791 4.527 -0.001 0.000 0.295 233 F C -0.148 175.858 175.800 0.343 0.000 1.143 233 F CA -0.504 57.609 58.000 0.188 0.000 1.367 233 F CB -0.101 39.014 39.000 0.191 0.000 0.970 233 F HN -0.110 nan 8.300 nan 0.000 0.514 234 F N 1.563 121.586 119.950 0.121 0.000 2.504 234 F HA 0.105 4.632 4.527 -0.001 0.000 0.369 234 F C 1.549 177.402 175.800 0.088 0.000 1.082 234 F CA -0.878 57.177 58.000 0.092 0.000 1.216 234 F CB 0.549 39.552 39.000 0.006 0.000 1.108 234 F HN 0.008 nan 8.300 nan 0.000 0.554 235 T N 0.361 115.057 114.554 0.236 0.000 2.856 235 T HA -0.072 4.277 4.350 -0.001 0.000 0.329 235 T C 1.292 176.065 174.700 0.120 0.000 1.094 235 T CA -0.271 61.917 62.100 0.145 0.000 1.112 235 T CB 0.856 69.777 68.868 0.089 0.000 1.009 235 T HN 0.656 nan 8.240 nan 0.000 0.550 236 S N 1.783 117.533 115.700 0.084 0.000 2.393 236 S HA -0.279 4.190 4.470 -0.001 0.000 0.235 236 S C 1.902 176.529 174.600 0.044 0.000 1.061 236 S CA 2.090 60.325 58.200 0.058 0.000 1.129 236 S CB -0.611 62.613 63.200 0.040 0.000 1.011 236 S HN 0.986 nan 8.310 nan 0.000 0.436 237 K N 0.933 121.350 120.400 0.028 0.000 2.228 237 K HA 0.110 4.429 4.320 -0.001 0.000 0.202 237 K C 2.120 178.712 176.600 -0.014 0.000 1.051 237 K CA 0.950 57.237 56.287 0.002 0.000 0.960 237 K CB -0.288 32.207 32.500 -0.007 0.000 0.743 237 K HN 0.299 nan 8.250 nan 0.000 0.458 238 M N 1.036 120.630 119.600 -0.011 0.000 2.159 238 M HA -0.114 4.366 4.480 -0.001 0.000 0.263 238 M C 2.063 178.389 176.300 0.044 0.000 1.063 238 M CA 1.544 56.797 55.300 -0.078 0.000 1.110 238 M CB -0.263 32.172 32.600 -0.275 0.000 1.374 238 M HN 0.156 nan 8.290 nan 0.000 0.411 239 L N -0.668 120.640 121.223 0.141 0.000 2.291 239 L HA -0.128 4.211 4.340 -0.001 0.000 0.214 239 L C 2.230 179.137 176.870 0.062 0.000 1.120 239 L CA 0.427 55.365 54.840 0.165 0.000 0.799 239 L CB -0.282 41.849 42.059 0.120 0.000 0.925 239 L HN 0.134 nan 8.230 nan 0.000 0.446 240 V N -0.507 119.422 119.914 0.024 0.000 2.407 240 V HA -0.228 3.891 4.120 -0.001 0.000 0.245 240 V C 2.383 178.454 176.094 -0.038 0.000 1.041 240 V CA 1.387 63.681 62.300 -0.009 0.000 1.040 240 V CB -0.246 31.568 31.823 -0.016 0.000 0.671 240 V HN 0.381 nan 8.190 nan 0.000 0.455 241 M N -0.373 119.186 119.600 -0.068 0.000 2.279 241 M HA -0.194 4.286 4.480 -0.001 0.000 0.264 241 M C 2.330 178.576 176.300 -0.091 0.000 1.062 241 M CA 1.723 56.935 55.300 -0.147 0.000 1.099 241 M CB -0.539 31.907 32.600 -0.257 0.000 1.394 241 M HN 0.273 nan 8.290 nan 0.000 0.426 242 R N 0.867 121.365 120.500 -0.003 0.000 2.056 242 R HA -0.095 4.244 4.340 -0.001 0.000 0.227 242 R C 2.250 178.556 176.300 0.010 0.000 1.149 242 R CA 1.510 57.637 56.100 0.045 0.000 0.937 242 R CB -0.116 30.258 30.300 0.123 0.000 0.835 242 R HN 0.179 nan 8.270 nan 0.000 0.430 243 R N 0.538 121.038 120.500 -0.000 0.000 2.162 243 R HA -0.249 4.091 4.340 -0.001 0.000 0.245 243 R C 2.459 178.750 176.300 -0.015 0.000 1.129 243 R CA 2.286 58.379 56.100 -0.012 0.000 0.940 243 R CB -0.963 29.328 30.300 -0.015 0.000 0.875 243 R HN 0.280 nan 8.270 nan 0.000 0.437 244 L N 0.358 121.565 121.223 -0.027 0.000 1.965 244 L HA -0.315 4.024 4.340 -0.001 0.000 0.226 244 L C 2.322 179.178 176.870 -0.023 0.000 1.083 244 L CA 1.822 56.641 54.840 -0.035 0.000 0.790 244 L CB -0.492 41.527 42.059 -0.067 0.000 0.898 244 L HN 0.073 nan 8.230 nan 0.000 0.439 245 V N -0.423 119.475 119.914 -0.026 0.000 2.317 245 V HA -0.289 3.830 4.120 -0.001 0.000 0.251 245 V C 1.405 177.515 176.094 0.025 0.000 1.065 245 V CA 1.139 63.446 62.300 0.011 0.000 1.049 245 V CB -0.678 31.167 31.823 0.036 0.000 0.651 245 V HN 0.279 nan 8.190 nan 0.000 0.450 246 L N 2.092 123.324 121.223 0.015 0.000 2.717 246 L HA 0.236 4.575 4.340 -0.001 0.000 0.281 246 L C 0.699 177.576 176.870 0.012 0.000 1.329 246 L CA 1.383 56.231 54.840 0.014 0.000 1.202 246 L CB -1.888 40.171 42.059 -0.001 0.000 1.425 246 L HN 0.501 nan 8.230 nan 0.000 0.438 247 K N 1.207 121.620 120.400 0.023 0.000 6.244 247 K HA 0.191 4.511 4.320 -0.001 0.000 0.672 247 K C 0.712 177.321 176.600 0.015 0.000 1.917 247 K CA 1.140 57.440 56.287 0.021 0.000 1.561 247 K CB -2.011 30.498 32.500 0.015 0.000 1.816 247 K HN 1.328 nan 8.250 nan 0.000 0.310 248 G N -1.075 107.736 108.800 0.020 0.000 2.458 248 G HA2 0.729 4.688 3.960 -0.001 0.000 0.066 248 G HA3 0.729 4.688 3.960 -0.001 0.000 0.066 248 G C 0.161 175.073 174.900 0.019 0.000 0.986 248 G CA 0.849 45.957 45.100 0.013 0.000 1.131 248 G HN 2.127 nan 8.290 nan 0.000 0.453 249 E N -0.270 119.937 120.200 0.010 0.000 2.285 249 E HA 0.632 4.981 4.350 -0.001 0.000 0.254 249 E C -0.728 175.884 176.600 0.020 0.000 1.011 249 E CA 0.095 56.502 56.400 0.012 0.000 0.873 249 E CB 1.233 30.931 29.700 -0.003 0.000 1.229 249 E HN 0.872 nan 8.360 nan 0.000 0.422 250 D N 0.205 120.625 120.400 0.034 0.000 2.485 250 D HA 0.266 4.905 4.640 -0.001 0.000 0.221 250 D C -1.704 174.588 176.300 -0.012 0.000 1.112 250 D CA -2.080 51.967 54.000 0.077 0.000 0.911 250 D CB 1.539 42.426 40.800 0.145 0.000 1.019 250 D HN 0.121 nan 8.370 nan 0.000 0.516 251 P HA -0.062 nan 4.420 nan 0.000 0.234 251 P C 0.757 177.860 177.300 -0.327 0.000 1.167 251 P CA 0.408 63.330 63.100 -0.297 0.000 0.763 251 P CB -0.071 31.380 31.700 -0.416 0.000 0.835 252 F N 1.065 121.010 119.950 -0.010 0.000 2.367 252 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 252 F C 2.683 178.461 175.800 -0.035 0.000 1.094 252 F CA 1.301 59.284 58.000 -0.029 0.000 1.409 252 F CB -1.182 37.799 39.000 -0.031 0.000 1.064 252 F HN -0.003 nan 8.300 nan 0.000 0.528 253 S N 0.423 116.204 115.700 0.134 0.000 2.355 253 S HA -0.117 4.352 4.470 -0.001 0.000 0.222 253 S C 1.115 175.732 174.600 0.029 0.000 1.031 253 S CA 0.265 58.505 58.200 0.068 0.000 0.993 253 S CB -0.792 62.441 63.200 0.056 0.000 0.859 253 S HN 0.197 nan 8.310 nan 0.000 0.453 254 M N 2.185 121.789 119.600 0.006 0.000 2.234 254 M HA 0.050 4.529 4.480 -0.001 0.000 0.326 254 M C -0.297 175.996 176.300 -0.011 0.000 1.077 254 M CA 0.423 55.716 55.300 -0.012 0.000 1.052 254 M CB 0.072 32.651 32.600 -0.035 0.000 1.607 254 M HN 0.135 nan 8.290 nan 0.000 0.445 255 S N 1.890 117.586 115.700 -0.008 0.000 2.532 255 S HA 0.162 4.632 4.470 -0.001 0.000 0.256 255 S C -0.103 174.493 174.600 -0.007 0.000 1.298 255 S CA -0.623 57.574 58.200 -0.005 0.000 1.166 255 S CB 0.384 63.585 63.200 0.002 0.000 1.022 255 S HN 0.828 nan 8.310 nan 0.000 0.480 256 D N 1.797 122.190 120.400 -0.012 0.000 2.988 256 D HA -0.265 4.374 4.640 -0.001 0.000 0.207 256 D C 0.974 177.268 176.300 -0.010 0.000 1.148 256 D CA 2.232 56.225 54.000 -0.011 0.000 0.950 256 D CB -0.769 40.028 40.800 -0.005 0.000 1.068 256 D HN 0.788 nan 8.370 nan 0.000 0.375 257 D N 0.524 120.918 120.400 -0.010 0.000 2.178 257 D HA -0.137 4.502 4.640 -0.001 0.000 0.201 257 D C 1.515 177.807 176.300 -0.014 0.000 0.980 257 D CA 1.363 55.357 54.000 -0.009 0.000 0.842 257 D CB -0.425 40.371 40.800 -0.007 0.000 0.948 257 D HN 0.398 nan 8.370 nan 0.000 0.472 258 E N -0.346 119.841 120.200 -0.021 0.000 2.629 258 E HA -0.309 4.040 4.350 -0.001 0.000 0.258 258 E C 0.243 176.826 176.600 -0.028 0.000 1.151 258 E CA 1.074 57.455 56.400 -0.032 0.000 1.248 258 E CB -0.522 29.155 29.700 -0.039 0.000 1.073 258 E HN 0.380 nan 8.360 nan 0.000 0.437 259 L N 1.791 123.002 121.223 -0.020 0.000 3.314 259 L HA -0.118 4.221 4.340 -0.001 0.000 0.281 259 L C 0.361 177.222 176.870 -0.015 0.000 1.427 259 L CA 0.690 55.521 54.840 -0.016 0.000 1.172 259 L CB -0.426 41.627 42.059 -0.011 0.000 1.433 259 L HN 0.166 nan 8.230 nan 0.000 0.436 260 L N 1.875 123.087 121.223 -0.018 0.000 2.990 260 L HA 0.122 4.461 4.340 -0.001 0.000 0.231 260 L C 1.490 178.352 176.870 -0.014 0.000 1.341 260 L CA -0.082 54.748 54.840 -0.016 0.000 1.208 260 L CB -0.389 41.659 42.059 -0.018 0.000 1.571 260 L HN 0.597 nan 8.230 nan 0.000 0.453 261 E N 0.036 120.229 120.200 -0.012 0.000 2.481 261 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 261 E C 1.806 178.401 176.600 -0.008 0.000 1.047 261 E CA -0.212 56.182 56.400 -0.010 0.000 0.867 261 E CB -0.028 29.667 29.700 -0.009 0.000 0.858 261 E HN 0.385 nan 8.360 nan 0.000 0.513 262 R N 1.542 122.037 120.500 -0.008 0.000 2.502 262 R HA -0.173 4.166 4.340 -0.001 0.000 0.250 262 R C -0.237 176.059 176.300 -0.007 0.000 1.220 262 R CA 0.831 56.926 56.100 -0.007 0.000 1.104 262 R CB -0.880 29.416 30.300 -0.007 0.000 0.828 262 R HN 0.182 nan 8.270 nan 0.000 0.506 263 V N 0.000 119.909 119.914 -0.008 0.000 2.409 263 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 263 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 263 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 263 V HN 0.000 nan 8.190 nan 0.000 0.556